-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathspectral_lib_mini_with_rt.mgf
24584 lines (24183 loc) · 698 KB
/
spectral_lib_mini_with_rt.mgf
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
BEGIN IONS
PEPMASS=1043.54321
CHARGE=-1+
MSLEVEL=2
SOURCE_INSTRUMENT=ESI-Orbitrap
PRECURSORINTENSITY=19184920.000000
FILENAME=181109_PMA_LQG_PF076_A02_neg.mzXML
RTINSECONDS=132.595001
SEQ=*.*
NOTES=Wolfender:Luis Quiros-Guerrero:N/A:N/A:Isolated:N/A
IONMODE=Negative
EXACTMASS=1044.551025
ORGANISM=Quiros_Guerrero_1
NAME=(4aS,6aS,6bR,9R,10S,12aR)-10-{[(3S,4R,5R)-3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid [M-H]
SMILES=C[C@@H]([C@@H]([C@H]([C@H]1O)O[C@@H]([C@@H]([C@H]2O)O)OC[C@H]2O)O)O[C@H]1O[C@@H]([C@@H]1O)C(O[C@@H](CC2)[C@@](C)(CO)C(CC3)[C@@]2(C)C2[C@]3(C)[C@](C)(CC[C@@]3(C4CC(C)(C)CC3)C(O)=O)C4=CC2)OC[C@H]1OC([C@@H]([C@H]1O)O)O[C@H](CO)[C@H]1O
INCHI=InChI=1S/C52H84O21/c1-23-32(56)40(72-42-37(61)33(57)26(55)20-66-42)39(63)44(68-23)73-41-35(59)28(70-43-38(62)36(60)34(58)27(19-53)69-43)21-67-45(41)71-31-11-12-48(4)29(49(31,5)22-54)10-13-51(7)30(48)9-8-24-25-18-47(2,3)14-16-52(25,46(64)65)17-15-50(24,51)6/h8,23,25-45,53-63H,9-22H2,1-7H3,(H,64,65)/t23-,25?,26-,27+,28-,29?,30?,31+,32+,33+,34-,35-,36+,37+,38+,39+,40-,41-,42-,43?,44-,45?,48-,49-,50+,51+,52-/m0/s1
INCHIAUX=N/A
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00005724410
ACTIVATION=HCD
INSTRUMENT=orbitrap
TITLE=Scan Number: 1112
SCANS=1112
145.049286 20426.375000
149.044006 14325.760742
156.011398 8910.567383
159.153915 8540.873047
161.044464 28483.535156
164.384613 11008.928711
179.765610 8837.275391
205.071838 12496.424805
285.605530 13470.712891
346.174255 11813.277344
423.326691 172552.781250
439.323120 35773.238281
469.331390 23205.847656
471.347565 883922.062500
472.352692 22778.314453
499.343292 42551.160156
567.371399 31601.990234
577.669006 13191.603516
585.379578 410585.906250
586.382080 21459.587891
603.390137 1126377.875000
604.394653 45295.195312
713.428101 30558.070312
731.437073 105912.570312
747.435120 52297.917969
749.448730 211523.765625
765.441895 402885.625000
766.443542 30931.082031
781.433594 16404.964844
881.489502 253900.531250
893.486877 17217.669922
911.500122 533326.937500
912.510681 16585.708984
973.956482 16761.496094
1043.542725 5066190.000000
1044.003540 167573.343750
1044.539062 177074.781250
1257.220459 17891.503906
1843.805542 21440.560547
2021.472534 21969.720703
END IONS
BEGIN IONS
PEPMASS=1027.54834
CHARGE=-1+
MSLEVEL=2
SOURCE_INSTRUMENT=ESI-Orbitrap
PRECURSORINTENSITY=21274574.000000
FILENAME=181109_PMA_LQG_PF076_A03_neg.mzXML
RTINSECONDS=162.307007
SEQ=*.*
NOTES=Wolfender:Luis Quiros-Guerrero:N/A:N/A:Isolated:N/A
IONMODE=Negative
EXACTMASS=1028.556030
ORGANISM=Quiros_Guerrero_1
NAME=(4aS,6aS,6bR,10S,12aR)-10-{[(3S,4R,5R)-3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid [M-H]
SMILES=C[C@@H]([C@@H]([C@H]([C@H]1O)O[C@@H]([C@@H]([C@H]2O)O)OC[C@H]2O)O)O[C@H]1O[C@@H]([C@@H]1O)C(O[C@@H](CC2)C(C)(C)C(CC3)[C@@]2(C)C2[C@]3(C)[C@](C)(CC[C@@]3(C4CC(C)(C)CC3)C(O)=O)C4=CC2)OC[C@H]1OC([C@@H]([C@H]1O)O)O[C@H](CO)[C@H]1O
INCHI=InChI=1S/C52H84O20/c1-23-32(55)40(71-42-37(60)33(56)26(54)21-65-42)39(62)44(67-23)72-41-35(58)28(69-43-38(61)36(59)34(57)27(20-53)68-43)22-66-45(41)70-31-12-13-49(6)29(48(31,4)5)11-14-51(8)30(49)10-9-24-25-19-47(2,3)15-17-52(25,46(63)64)18-16-50(24,51)7/h9,23,25-45,53-62H,10-22H2,1-8H3,(H,63,64)/t23-,25?,26-,27+,28-,29?,30?,31+,32+,33+,34-,35-,36+,37+,38+,39+,40-,41-,42-,43?,44-,45?,49-,50+,51+,52-/m0/s1
INCHIAUX=N/A
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00005724411
ACTIVATION=HCD
INSTRUMENT=orbitrap
TITLE=Scan Number: 1354
SCANS=1354
143.033447 12693.291992
145.049057 14285.257812
161.044632 20712.548828
162.820038 9016.212891
162.856247 8916.887695
173.127548 8459.679688
214.215744 7811.693359
215.589752 8713.612305
225.547531 8199.944336
225.969406 8841.315430
262.151184 9007.182617
296.807953 10712.333984
303.820129 9188.638672
387.744598 10956.697266
436.938263 10368.096680
455.352844 1760995.000000
456.356232 77487.851562
461.517578 12596.703125
483.347656 39361.390625
486.586151 12360.452148
509.359711 24180.515625
525.362732 16316.780273
551.374878 44745.703125
569.384460 559737.750000
570.390747 29482.978516
587.395203 1485006.500000
588.398254 68062.281250
689.467834 14579.512695
697.430542 22651.412109
715.442810 102009.398438
731.438171 58864.882812
733.452942 895885.875000
734.457520 93773.593750
749.447327 249295.765625
750.457031 18509.171875
865.493835 287096.500000
866.507568 19547.242188
895.505432 984206.250000
896.503967 78548.492188
1027.547974 3531135.250000
1028.546265 226796.765625
END IONS
BEGIN IONS
PEPMASS=1027.54834
CHARGE=-1+
MSLEVEL=2
SOURCE_INSTRUMENT=ESI-Orbitrap
PRECURSORINTENSITY=15836212.000000
FILENAME=181109_PMA_LQG_PF076_A04_neg.mzXML
RTINSECONDS=163.802002
SEQ=*.*
NOTES=Wolfender:Luis Quiros-Guerrero:N/A:N/A:Isolated:N/A
IONMODE=Negative
EXACTMASS=1028.556030
ORGANISM=Quiros_Guerrero_1
NAME=(4aS,6aS,6bR,10S,12aR)-10-{[(3S,4R,5R)-3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid [M-H]
SMILES=C[C@@H]([C@@H]([C@H]([C@H]1O)O[C@@H]([C@H]([C@@H]2O)O)OC[C@H]2O)O)O[C@H]1O[C@@H]([C@@H]1O)C(O[C@@H](CC2)C(C)(C)C(CC3)[C@@]2(C)C2[C@]3(C)[C@](C)(CC[C@@]3(C4CC(C)(C)CC3)C(O)=O)C4=CC2)OC[C@H]1OC([C@@H]([C@H]1O)O)O[C@H](CO)[C@H]1O
INCHI=InChI=1S/C52H84O20/c1-23-32(55)40(71-42-37(60)33(56)26(54)21-65-42)39(62)44(67-23)72-41-35(58)28(69-43-38(61)36(59)34(57)27(20-53)68-43)22-66-45(41)70-31-12-13-49(6)29(48(31,4)5)11-14-51(8)30(49)10-9-24-25-19-47(2,3)15-17-52(25,46(63)64)18-16-50(24,51)7/h9,23,25-45,53-62H,10-22H2,1-8H3,(H,63,64)/t23-,25?,26-,27+,28-,29?,30?,31+,32+,33-,34-,35-,36+,37-,38+,39+,40-,41-,42-,43?,44-,45?,49-,50+,51+,52-/m0/s1
INCHIAUX=N/A
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00005724412
ACTIVATION=HCD
INSTRUMENT=orbitrap
TITLE=Scan Number: 1369
SCANS=1369
161.043945 13697.228516
215.671890 8446.283203
259.082214 11155.216797
304.408569 8859.491211
455.352905 795939.000000
456.356201 29711.585938
509.361206 15692.166016
551.373047 20547.929688
569.383667 281617.875000
587.395325 1175911.250000
588.399780 50438.820312
607.407959 16708.791016
697.434448 19554.384766
715.443481 136984.218750
731.436340 38364.656250
733.453064 490453.718750
734.450989 13992.188477
749.447815 313971.343750
859.484131 17599.361328
865.495483 426916.843750
877.494812 27453.599609
895.505493 667516.750000
896.507690 37168.378906
1027.547729 4837958.500000
1028.544800 255101.109375
END IONS
BEGIN IONS
PEPMASS=315.08740
CHARGE=-1+
MSLEVEL=2
SOURCE_INSTRUMENT=ESI-Orbitrap
PRECURSORINTENSITY=59954784.000000
FILENAME=181109_PMA_LQG_PF076_A06_neg.mzXML
RTINSECONDS=21.686800
SEQ=*.*
NOTES=Wolfender:Luis Quiros-Guerrero:N/A:N/A:Isolated:N/A
IONMODE=Negative
EXACTMASS=316.094696
ORGANISM=Quiros_Guerrero_1
NAME=4,5,9-trihydroxy-17-methoxy-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2(7),3,5,12,15-pentaen-14-one [M-H]
SMILES=COC(C(Cc(cc1O)c2cc1O)(CO1)O)C2(C=C2)C1=CC2=O
INCHI=InChI=1S/C17H16O6/c1-22-15-16(21)7-9-4-12(19)13(20)6-11(9)17(15)3-2-10(18)5-14(17)23-8-16/h2-6,15,19-21H,7-8H2,1H3/t15-,16+,17?/m1/s1
INCHIAUX=N/A
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00005724413
ACTIVATION=HCD
INSTRUMENT=orbitrap
TITLE=Scan Number: 178
SCANS=178
66.739235 123538.195312
83.566635 119696.984375
93.513008 136290.796875
97.014587 140219.750000
109.027908 202373.531250
119.848473 126820.945312
135.007370 511547.031250
135.044205 372313.937500
136.015900 141188.625000
138.441544 122497.781250
145.028625 136186.640625
146.036118 472331.968750
161.022781 139758.140625
163.038986 382659.843750
173.024139 150464.250000
197.060135 291183.437500
211.040512 251804.250000
217.707565 123702.164062
225.055511 150006.015625
228.043381 162638.500000
229.050491 420997.875000
237.055023 255032.468750
240.038422 142393.031250
241.051086 135863.109375
265.049744 232097.875000
282.051849 319565.343750
315.087463 4283324.500000
END IONS
BEGIN IONS
PEPMASS=631.18213
CHARGE=-1+
MSLEVEL=2
SOURCE_INSTRUMENT=ESI-Orbitrap
PRECURSORINTENSITY=34860804.000000
FILENAME=181109_PMA_LQG_PF076_A06_neg.mzXML
RTINSECONDS=19.393999
SEQ=*.*
NOTES=Wolfender:Luis Quiros-Guerrero:N/A:N/A:Isolated:N/A
IONMODE=Negative
EXACTMASS=316.094696
ORGANISM=Quiros_Guerrero_1
NAME=4,5,9-trihydroxy-17-methoxy-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2(7),3,5,12,15-pentaen-14-one [2M-H]
SMILES=COC(C(Cc(cc1O)c2cc1O)(CO1)O)C2(C=C2)C1=CC2=O
INCHI=InChI=1S/C17H16O6/c1-22-15-16(21)7-9-4-12(19)13(20)6-11(9)17(15)3-2-10(18)5-14(17)23-8-16/h2-6,15,19-21H,7-8H2,1H3/t15-,16+,17?/m1/s1
INCHIAUX=N/A
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00005724414
ACTIVATION=HCD
INSTRUMENT=orbitrap
TITLE=Scan Number: 159
SCANS=159
52.963902 23861.666016
63.690495 26639.544922
81.831749 29488.638672
85.879738 34396.261719
101.604408 28261.705078
105.915421 31110.087891
107.012032 37389.222656
109.028046 182663.687500
133.028519 31066.925781
135.007584 333237.843750
135.043884 490261.718750
136.015457 99191.703125
137.023102 42172.691406
145.028412 111949.781250
146.035904 410792.500000
147.803101 34234.808594
148.016098 76033.164062
151.038925 221116.687500
153.018295 85200.296875
161.024048 132528.578125
162.030441 48580.175781
163.038940 419062.375000
173.023071 183053.968750
174.031128 116652.351562
174.315247 31361.111328
197.060059 359776.750000
199.038513 50998.539062
209.059769 38716.007812
211.038986 299048.093750
211.075104 80065.476562
212.047424 246844.953125
213.054993 91760.281250
215.070740 39856.875000
224.047943 86246.320312
225.054855 259306.359375
227.034134 49469.593750
227.072067 41192.398438
228.042282 166871.312500
229.050095 356903.687500
237.054443 172251.203125
238.061951 57019.906250
239.070786 94194.765625
240.042435 52912.460938
241.050262 209613.953125
242.058258 71739.523438
253.050339 482338.812500
254.058243 219618.937500
255.065491 75331.515625
256.671509 30724.847656
265.050690 379320.156250
282.053162 645036.250000
283.060974 236193.828125
285.076355 55157.859375
297.075470 42519.214844
300.062775 49945.593750
301.156342 30328.484375
315.087433 15093649.000000
362.142456 31714.468750
END IONS
BEGIN IONS
PEPMASS=283.06119
CHARGE=-1+
MSLEVEL=2
SOURCE_INSTRUMENT=ESI-Orbitrap
PRECURSORINTENSITY=16246550.000000
FILENAME=181109_PMA_LQG_PF076_A07_neg.mzXML
RTINSECONDS=227.078003
SEQ=*.*
NOTES=Wolfender:Luis Quiros-Guerrero:N/A:N/A:Isolated:N/A
IONMODE=Negative
EXACTMASS=284.068512
ORGANISM=Quiros_Guerrero_1
NAME=1,8-dihydroxy-3-methoxy-6-methyl-9,10-dihydroanthracene-9,10-dione [M-H]
SMILES=Cc(cc1C(c2cc(OC)cc(O)c22)=O)cc(O)c1C2=O
INCHI=InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3
INCHIAUX=N/A
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00005724415
ACTIVATION=HCD
INSTRUMENT=orbitrap
TITLE=Scan Number: 1899
SCANS=1899
53.446884 3204.554199
53.989754 2926.585693
57.692532 3088.336670
64.968643 2946.553223
84.076836 2960.789795
135.886414 3309.302979
149.225967 3250.947998
172.328156 3402.054199
173.524582 3616.802490
197.807465 3474.218018
225.124237 3383.314697
240.042236 287396.187500
259.920685 3417.340088
268.036987 8519.981445
283.061127 173606.203125
END IONS
BEGIN IONS
PEPMASS=723.17194
CHARGE=-1+
MSLEVEL=2
SOURCE_INSTRUMENT=ESI-Orbitrap
PRECURSORINTENSITY=99645696.000000
FILENAME=181109_PMA_LQG_PF076_A08_neg.mzXML
RTINSECONDS=110.436996
SEQ=*.*
NOTES=Wolfender:Luis Quiros-Guerrero:N/A:N/A:Isolated:N/A
IONMODE=Negative
EXACTMASS=724.179199
ORGANISM=Quiros_Guerrero_1
NAME=[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate [M-H]
SMILES=O[C@@H]([C@H](COC(/C=C/c(cc1)ccc1O)=O)O[C@@H]([C@H]1OC(/C=C/c(cc2)ccc2O)=O)Oc(cc2O)cc(OC(c(cc3)ccc3O)=C3)c2C3=O)[C@H]1O
INCHI=InChI=1S/C39H32O14/c40-24-9-1-21(2-10-24)5-15-33(45)49-20-32-36(47)37(48)38(53-34(46)16-6-22-3-11-25(41)12-4-22)39(52-32)50-27-17-28(43)35-29(44)19-30(51-31(35)18-27)23-7-13-26(42)14-8-23/h1-19,32,36-43,47-48H,20H2/t32-,36+,37-,38-,39-/m0/s1
INCHIAUX=N/A
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00005724416
ACTIVATION=HCD
INSTRUMENT=orbitrap
TITLE=Scan Number: 924
SCANS=924
57.526402 105854.859375
59.034199 107853.265625
106.463150 122821.710938
107.011459 111914.078125
116.054924 113678.742188
117.033325 333469.812500
119.048958 309083.281250
145.028336 3365967.000000
149.024033 126376.523438
149.084427 116624.281250
151.002838 213734.031250
163.038788 315672.468750
225.051773 136905.906250
269.045441 11612812.000000
273.270691 116781.109375
289.467560 120248.195312
453.120483 499621.812500
723.173706 1589768.750000
END IONS
BEGIN IONS
PEPMASS=1447.35107
CHARGE=-1+
MSLEVEL=2
SOURCE_INSTRUMENT=ESI-Orbitrap
PRECURSORINTENSITY=2340175.500000
FILENAME=181109_PMA_LQG_PF076_A08_neg.mzXML
RTINSECONDS=108.696999
SEQ=*.*
NOTES=Wolfender:Luis Quiros-Guerrero:N/A:N/A:Isolated:N/A
IONMODE=Negative
EXACTMASS=724.179199
ORGANISM=Quiros_Guerrero_1
NAME=[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate [2M-H]
SMILES=O[C@@H]([C@H](COC(/C=C/c(cc1)ccc1O)=O)O[C@@H]([C@H]1OC(/C=C/c(cc2)ccc2O)=O)Oc(cc2O)cc(OC(c(cc3)ccc3O)=C3)c2C3=O)[C@H]1O
INCHI=InChI=1S/C39H32O14/c40-24-9-1-21(2-10-24)5-15-33(45)49-20-32-36(47)37(48)38(53-34(46)16-6-22-3-11-25(41)12-4-22)39(52-32)50-27-17-28(43)35-29(44)19-30(51-31(35)18-27)23-7-13-26(42)14-8-23/h1-19,32,36-43,47-48H,20H2/t32-,36+,37-,38-,39-/m0/s1
INCHIAUX=N/A
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00005724417
ACTIVATION=HCD
INSTRUMENT=orbitrap
TITLE=Scan Number: 910
SCANS=910
201.053497 11435.891602
217.315094 11126.025391
224.172089 12396.654297
225.054810 17450.136719
269.045349 1423477.125000
304.263428 12934.278320
307.081848 14327.390625
378.625641 13023.708984
453.119141 139016.828125
501.736359 16208.125000
577.135254 17515.404297
723.171936 810445.625000
724.192566 17011.148438
1112.514526 22435.779297
1121.394165 19248.707031
1486.082275 18932.574219
1540.485962 20114.914062
1983.438965 19466.544922
END IONS
BEGIN IONS
PEPMASS=493.38986
CHARGE=-1+
MSLEVEL=2
SOURCE_INSTRUMENT=ESI-Orbitrap
PRECURSORINTENSITY=59591656.000000
FILENAME=181109_PMA_LQG_PF076_A09_neg.mzXML
RTINSECONDS=235.190002
SEQ=*.*
NOTES=Wolfender:Luis Quiros-Guerrero:N/A:N/A:Isolated:N/A
IONMODE=Negative
EXACTMASS=494.397095
ORGANISM=Quiros_Guerrero_1
NAME=(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraene-1,2,3,22,23-pentol [M-H]
SMILES=CC(C)(C(CC/C(/C)=C/CC/C(/C)=C/CC/C=C(\C)/CC/C=C(\C)/CCC(C(C)(CO)O)O)O)O
INCHI=InChI=1S/C30H54O5/c1-23(14-10-16-25(3)18-20-27(32)29(5,6)34)12-8-9-13-24(2)15-11-17-26(4)19-21-28(33)30(7,35)22-31/h12-13,16-17,27-28,31-35H,8-11,14-15,18-22H2,1-7H3/t27-,28-,30-/m0/s1
INCHIAUX=N/A
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00005724418
ACTIVATION=HCD
INSTRUMENT=orbitrap
TITLE=Scan Number: 1968
SCANS=1968
57.033066 56266.574219
58.873714 17169.599609
59.012348 63911.898438
71.012222 63410.601562
71.408638 19306.226562
73.023979 34362.789062
73.027977 652202.375000
74.751190 16248.442383
82.971733 17899.630859
85.027985 30978.144531
87.043701 426020.468750
210.018890 22693.033203
353.321350 17069.867188
357.318268 42785.710938
369.317657 32594.587891
412.219177 20577.396484
493.389343 676085.375000
493.461731 36996.679688
END IONS
BEGIN IONS
PEPMASS=483.27521
CHARGE=-1+
MSLEVEL=2
SOURCE_INSTRUMENT=ESI-Orbitrap
PRECURSORINTENSITY=212114688.000000
FILENAME=181109_PMA_LQG_PF076_A10_neg.mzXML
RTINSECONDS=189.544006
SEQ=*.*
NOTES=Wolfender:Luis Quiros-Guerrero:N/A:N/A:Isolated:N/A
IONMODE=Negative
EXACTMASS=484.282501
ORGANISM=Quiros_Guerrero_1
NAME=[(1S,9S,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-9-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate [M-H]
SMILES=CC(C)(CCC1)C2[C@]1(COC(/C=C/c(cc1)cc(O)c1O)=O)C(CC[C@H](C1)[C@@](CO)(C3)O)[C@]13CC2
INCHI=InChI=1S/C29H40O6/c1-26(2)11-3-12-28(18-35-25(33)9-5-19-4-7-21(31)22(32)14-19)23(26)10-13-27-15-20(6-8-24(27)28)29(34,16-27)17-30/h4-5,7,9,14,20,23-24,30-32,34H,3,6,8,10-13,15-18H2,1-2H3/t20-,23?,24?,27+,28+,29+/m1/s1
INCHIAUX=N/A
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00005724419
ACTIVATION=HCD
INSTRUMENT=orbitrap
TITLE=Scan Number: 1585
SCANS=1585
53.060646 259313.921875
54.794315 315657.000000
66.255302 275331.375000
72.958260 280405.468750
74.860710 280685.656250
90.279480 333322.187500
90.772629 333643.937500
91.982559 543584.437500
123.259071 301497.156250
133.028320 510325.312500
134.036026 2480393.250000
137.023056 771083.750000
161.023453 7253152.500000
178.026215 622269.187500
308.668427 411185.156250
483.275330 23914558.000000
END IONS
BEGIN IONS
PEPMASS=967.55768
CHARGE=-1+
MSLEVEL=2
SOURCE_INSTRUMENT=ESI-Orbitrap
PRECURSORINTENSITY=72475344.000000
FILENAME=181109_PMA_LQG_PF076_A10_neg.mzXML
RTINSECONDS=190.442001
SEQ=*.*
NOTES=Wolfender:Luis Quiros-Guerrero:N/A:N/A:Isolated:N/A
IONMODE=Negative
EXACTMASS=484.282501
ORGANISM=Quiros_Guerrero_1
NAME=[(1S,9S,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-9-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate [2M-H]
SMILES=CC(C)(CCC1)C2[C@]1(COC(/C=C/c(cc1)cc(O)c1O)=O)C(CC[C@H](C1)[C@@](CO)(C3)O)[C@]13CC2
INCHI=InChI=1S/C29H40O6/c1-26(2)11-3-12-28(18-35-25(33)9-5-19-4-7-21(31)22(32)14-19)23(26)10-13-27-15-20(6-8-24(27)28)29(34,16-27)17-30/h4-5,7,9,14,20,23-24,30-32,34H,3,6,8,10-13,15-18H2,1-2H3/t20-,23?,24?,27+,28+,29+/m1/s1
INCHIAUX=N/A
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00005724420
ACTIVATION=HCD
INSTRUMENT=orbitrap
TITLE=Scan Number: 1593
SCANS=1593
80.640228 97270.296875
95.026581 88235.992188
124.946587 86193.500000
133.603912 98348.234375
134.036224 289173.156250
137.023178 127237.023438
161.023376 1644916.875000
178.026123 343636.375000
232.189209 77236.070312
387.206482 105872.929688
483.275085 23656190.000000
610.205383 104755.335938
END IONS
BEGIN IONS
PEPMASS=579.22357
CHARGE=-1+
MSLEVEL=2
SOURCE_INSTRUMENT=ESI-Orbitrap
PRECURSORINTENSITY=147714592.000000
FILENAME=181109_PMA_LQG_PF076_A11_neg.mzXML
RTINSECONDS=138.192001
SEQ=*.*
NOTES=Wolfender:Luis Quiros-Guerrero:N/A:N/A:Isolated:N/A
IONMODE=Negative
EXACTMASS=580.230774
ORGANISM=Quiros_Guerrero_1
NAME=4-(acetyloxy)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate [M-H]
SMILES=CC(OCC(Cc(cc1)cc(OC)c1O)C(Cc(cc1)cc(OC)c1O)COC(/C=C/c(cc1)cc(OC)c1O)=O)=O
INCHI=InChI=1S/C32H36O10/c1-20(33)41-18-24(13-22-6-10-27(35)30(16-22)39-3)25(14-23-7-11-28(36)31(17-23)40-4)19-42-32(37)12-8-21-5-9-26(34)29(15-21)38-2/h5-12,15-17,24-25,34-36H,13-14,18-19H2,1-4H3/t24?,25-/m0/s1
INCHIAUX=N/A
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00005724421
ACTIVATION=HCD
INSTRUMENT=orbitrap
TITLE=Scan Number: 1160
SCANS=1160
55.890995 236125.062500
59.012360 718581.937500
61.394455 187235.328125
63.868061 195910.500000
91.979813 294808.375000
97.372513 225995.546875
120.036171 220065.593750
133.028015 684643.250000
134.035919 4733054.000000
135.043976 2044309.875000
136.287476 227308.312500
137.023132 498386.562500
147.043716 281916.343750
148.050705 504722.156250
149.059586 682416.062500
160.015503 1362728.375000
161.023209 1132996.000000
175.038864 1411286.000000
178.026001 1257552.375000
179.033554 2268354.250000
193.049744 3375031.000000
207.065628 424290.562500
223.596725 279597.312500
328.131317 239435.140625
369.133759 289459.000000
383.150269 495849.343750
519.200439 555359.000000
537.213074 342598.500000
579.223511 9854726.000000
609.938721 246733.000000
END IONS
BEGIN IONS
PEPMASS=483.27521
CHARGE=-1+
MSLEVEL=2
SOURCE_INSTRUMENT=ESI-Orbitrap
PRECURSORINTENSITY=108350360.000000
FILENAME=181109_PMA_LQG_PF076_A12_neg.mzXML
RTINSECONDS=204.147995
SEQ=*.*
NOTES=Wolfender:Luis Quiros-Guerrero:N/A:N/A:Isolated:N/A
IONMODE=Negative
EXACTMASS=484.282501
ORGANISM=Quiros_Guerrero_1
NAME=[(1S,9S,13R,14R)-14-hydroxy-9-(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate [M-H]
SMILES=CC(C)(CCC1)C2[C@]1(CO)C(CC[C@H](C1)[C@@](COC(/C=C/c(cc3)cc(O)c3O)=O)(C3)O)[C@]13CC2
INCHI=InChI=1S/C29H40O6/c1-26(2)11-3-12-28(17-30)23(26)10-13-27-15-20(6-8-24(27)28)29(34,16-27)18-35-25(33)9-5-19-4-7-21(31)22(32)14-19/h4-5,7,9,14,20,23-24,30-32,34H,3,6,8,10-13,15-18H2,1-2H3/t20-,23?,24?,27+,28+,29+/m1/s1
INCHIAUX=N/A
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00005724422
ACTIVATION=HCD
INSTRUMENT=orbitrap
TITLE=Scan Number: 1709
SCANS=1709
54.274155 290401.093750
57.178280 327409.375000
59.396263 271554.906250
71.775436 316215.687500
76.661461 302369.031250
77.824074 287594.031250
81.028854 315859.406250
97.726295 336409.718750
120.871231 364540.156250
133.028366 590404.312500
134.036255 1300173.500000
135.043884 6325024.000000
141.937256 340926.500000
157.063354 353085.312500
161.023254 12762582.000000
178.026230 428138.218750
179.033600 1802675.125000
186.171753 311800.531250
423.907593 344458.000000
483.275269 22793252.000000
END IONS
BEGIN IONS
PEPMASS=967.55768
CHARGE=-1+
MSLEVEL=2
SOURCE_INSTRUMENT=ESI-Orbitrap
PRECURSORINTENSITY=92057568.000000
FILENAME=181109_PMA_LQG_PF076_A12_neg.mzXML
RTINSECONDS=203.248001
SEQ=*.*
NOTES=Wolfender:Luis Quiros-Guerrero:N/A:N/A:Isolated:N/A
IONMODE=Negative
EXACTMASS=484.282501
ORGANISM=Quiros_Guerrero_1
NAME=[(1S,9S,13R,14R)-14-hydroxy-9-(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate [2M-H]
SMILES=CC(C)(CCC1)C2[C@]1(CO)C(CC[C@H](C1)[C@@](COC(/C=C/c(cc3)cc(O)c3O)=O)(C3)O)[C@]13CC2
INCHI=InChI=1S/C29H40O6/c1-26(2)11-3-12-28(17-30)23(26)10-13-27-15-20(6-8-24(27)28)29(34,16-27)18-35-25(33)9-5-19-4-7-21(31)22(32)14-19/h4-5,7,9,14,20,23-24,30-32,34H,3,6,8,10-13,15-18H2,1-2H3/t20-,23?,24?,27+,28+,29+/m1/s1
INCHIAUX=N/A
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00005724423
ACTIVATION=HCD
INSTRUMENT=orbitrap
TITLE=Scan Number: 1701
SCANS=1701
69.611153 50917.058594
91.222878 62036.285156
133.028595 98899.765625
134.035904 175063.062500
135.043869 1713842.250000
137.023102 87461.804688
143.509033 55864.539062
161.023285 2648388.000000
178.025970 85393.320312
179.033890 457125.250000
319.916656 58323.000000
474.460724 65900.046875
483.275085 18070308.000000
500.130920 62286.523438
509.149994 66829.734375
788.752747 73040.765625
END IONS
BEGIN IONS
PEPMASS=565.20795
CHARGE=-1+
MSLEVEL=2
SOURCE_INSTRUMENT=ESI-Orbitrap
PRECURSORINTENSITY=207075936.000000
FILENAME=181109_PMA_LQG_PF076_B01_neg.mzXML
RTINSECONDS=109.734001
SEQ=*.*
NOTES=Wolfender:Luis Quiros-Guerrero:N/A:N/A:Isolated:N/A
IONMODE=Negative
EXACTMASS=566.215210
ORGANISM=Quiros_Guerrero_1
NAME=4-(acetyloxy)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate [M-H]
SMILES=CC(OCC(Cc(cc1)cc(OC)c1O)C(Cc(cc1)cc(OC)c1O)COC(/C=C/c(cc1)cc(O)c1O)=O)=O
INCHI=InChI=1S/C31H34O10/c1-19(32)40-17-23(12-21-5-9-26(34)29(15-21)38-2)24(13-22-6-10-27(35)30(16-22)39-3)18-41-31(37)11-7-20-4-8-25(33)28(36)14-20/h4-11,14-16,23-24,33-36H,12-13,17-18H2,1-3H3/t23?,24-/m0/s1
INCHIAUX=N/A
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00005724424
ACTIVATION=HCD
INSTRUMENT=orbitrap
TITLE=Scan Number: 918
SCANS=918
59.012341 741608.875000
69.935089 99054.085938
86.091713 104943.296875
88.414024 99063.757812
117.033157 114795.890625
121.028427 162065.140625
122.036041 167220.765625
133.028214 1876029.125000
134.035980 5442885.500000
135.043777 4154151.500000
137.023026 498437.875000
139.038803 170143.015625
148.051163 183743.296875
149.059372 689540.687500
150.031204 111489.140625
159.044357 155762.968750
160.016449 184993.343750
161.023270 6347162.500000
163.038712 128793.015625
175.038849 245563.296875
175.074875 198989.640625
178.025696 679287.687500
179.033829 3734684.250000
179.781570 113706.125000
193.049515 2873227.250000
193.066177 217127.437500
228.886322 108893.835938
291.087860 159145.218750
296.104156 132001.328125
297.604095 116142.257812
309.895935 127081.179688
311.128632 178700.937500
328.131134 372501.281250
343.154327 420857.968750
369.133331 1025226.500000
505.186188 426160.218750
523.196960 452071.531250
565.207520 12655965.000000
END IONS
BEGIN IONS
PEPMASS=1131.42310
CHARGE=-1+
MSLEVEL=2
SOURCE_INSTRUMENT=ESI-Orbitrap
PRECURSORINTENSITY=5490100.000000
FILENAME=181109_PMA_LQG_PF076_B01_neg.mzXML
RTINSECONDS=109.472000
SEQ=*.*
NOTES=Wolfender:Luis Quiros-Guerrero:N/A:N/A:Isolated:N/A
IONMODE=Negative
EXACTMASS=566.215210
ORGANISM=Quiros_Guerrero_1
NAME=4-(acetyloxy)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate [2M-H]
SMILES=CC(OCC(Cc(cc1)cc(OC)c1O)C(Cc(cc1)cc(OC)c1O)COC(/C=C/c(cc1)cc(O)c1O)=O)=O
INCHI=InChI=1S/C31H34O10/c1-19(32)40-17-23(12-21-5-9-26(34)29(15-21)38-2)24(13-22-6-10-27(35)30(16-22)39-3)18-41-31(37)11-7-20-4-8-25(33)28(36)14-20/h4-11,14-16,23-24,33-36H,12-13,17-18H2,1-3H3/t23?,24-/m0/s1
INCHIAUX=N/A
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00005724425
ACTIVATION=HCD
INSTRUMENT=orbitrap
TITLE=Scan Number: 916
SCANS=916
82.313789 12072.246094
90.856239 12110.448242
117.032944 27742.255859
121.027847 31339.630859
122.035904 19495.283203
123.044197 15757.897461
133.028214 235492.921875
134.035980 741966.375000
135.043823 586396.875000
137.022919 88092.578125
139.038712 38587.261719
144.436142 13140.501953
147.044006 33446.937500
148.051758 27361.824219
149.059708 144704.125000
158.608780 13654.083984
159.043900 19412.806641
160.015594 36962.628906
161.023270 1118060.750000
162.031250 18407.281250
163.038818 15811.090820
173.059494 36573.492188
174.068893 18478.138672
175.039032 53693.855469
175.076080 16104.138672
178.025864 148455.703125
179.033905 668409.375000
183.065369 13769.392578
187.075027 21538.757812
193.049789 775249.937500
218.486725 13850.990234
291.088562 23949.689453
296.105560 15744.272461
296.806122 13950.740234
297.114258 19568.181641
311.128113 81725.906250
328.130188 66150.812500
329.140411 24928.904297
343.154175 123756.367188
361.170197 20019.234375
369.134247 236614.093750
371.149292 20996.949219
415.709167 16134.584961
490.159454 27156.437500
505.187927 190520.390625
523.197083 242512.843750
550.183655 25521.585938
565.207581 5761317.500000
1116.457642 21453.251953
END IONS
BEGIN IONS
PEPMASS=1153.40503
CHARGE=-1+
MSLEVEL=2
SOURCE_INSTRUMENT=ESI-Orbitrap
PRECURSORINTENSITY=1501897.750000
FILENAME=181109_PMA_LQG_PF076_B01_neg.mzXML
RTINSECONDS=110.686996
SEQ=*.*
NOTES=Wolfender:Luis Quiros-Guerrero:N/A:N/A:Isolated:N/A
IONMODE=Negative
EXACTMASS=566.215210
ORGANISM=Quiros_Guerrero_1
NAME=4-(acetyloxy)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate [2M-2H+Na]
SMILES=CC(OCC(Cc(cc1)cc(OC)c1O)C(Cc(cc1)cc(OC)c1O)COC(/C=C/c(cc1)cc(O)c1O)=O)=O
INCHI=InChI=1S/C31H34O10/c1-19(32)40-17-23(12-21-5-9-26(34)29(15-21)38-2)24(13-22-6-10-27(35)30(16-22)39-3)18-41-31(37)11-7-20-4-8-25(33)28(36)14-20/h4-11,14-16,23-24,33-36H,12-13,17-18H2,1-3H3/t23?,24-/m0/s1
INCHIAUX=N/A
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00005724426
ACTIVATION=HCD
INSTRUMENT=orbitrap
TITLE=Scan Number: 926
SCANS=926
98.739754 4982.662109
133.028442 16975.646484
134.035751 34883.996094
135.044022 22149.191406
137.022873 7564.393555
161.023682 12362.421875
177.018356 6259.460449
178.026581 21299.341797
179.033859 46310.878906
200.007950 65862.421875
201.016022 36104.742188
231.066345 5384.542480
249.075912 11875.647461
275.549164 5801.372559
291.087097 64631.542969
369.134949 25638.058594
376.093201 13198.182617
390.110107 11584.170898
391.115936 17870.193359
512.145142 12426.303711
530.154297 30115.103516
545.179016 45902.218750
553.593567 5220.031250
557.146057 6536.691895
572.166077 284704.343750
587.190308 319131.062500
588.826477 5466.324707
750.024597 6455.726562
790.383545 5470.463867
1105.326416 5909.187500
END IONS
BEGIN IONS
PEPMASS=353.10306
CHARGE=-1+
MSLEVEL=2
SOURCE_INSTRUMENT=ESI-Orbitrap
PRECURSORINTENSITY=285375008.000000
FILENAME=181109_PMA_LQG_PF076_B03_neg.mzXML
RTINSECONDS=166.289993
SEQ=*.*
NOTES=Wolfender:Luis Quiros-Guerrero:N/A:N/A:Isolated:N/A
IONMODE=Negative
EXACTMASS=354.110291
ORGANISM=Quiros_Guerrero_1
NAME=3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one [M-H]
SMILES=CC(C)=CCc(c(O)c(c(OC(c(cc1)ccc1O)=C1O)c2)C1=O)c2O
INCHI=InChI=1S/C20H18O6/c1-10(2)3-8-13-14(22)9-15-16(17(13)23)18(24)19(25)20(26-15)11-4-6-12(21)7-5-11/h3-7,9,21-23,25H,8H2,1-2H3
INCHIAUX=N/A
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00005724427
ACTIVATION=HCD
INSTRUMENT=orbitrap
TITLE=Scan Number: 1400
SCANS=1400
58.770996 351267.093750
63.242882 350349.625000
65.945435 311432.906250
66.279922 393949.500000
81.605820 378781.656250
91.981628 741843.750000
92.464874 350350.843750
112.078575 370886.437500
135.830368 475208.031250
185.433289 411721.750000
187.699249 417078.906250
192.929092 358478.687500
225.985214 364121.812500
231.064926 487365.000000
241.049896 2921722.000000
242.057770 733075.312500
253.050125 423509.562500
264.489044 379853.500000
269.046082 4351535.000000
281.045898 874498.750000
281.080566 413889.593750
282.054382 518291.062500
297.113220 1411532.625000
298.048126 1498881.750000
309.040680 947471.125000
309.075775 703346.187500
325.108704 1093755.750000
338.077820 443778.375000
353.102997 30770634.000000
358.577209 401833.937500
END IONS
BEGIN IONS
PEPMASS=707.21338
CHARGE=-1+
MSLEVEL=2
SOURCE_INSTRUMENT=ESI-Orbitrap
PRECURSORINTENSITY=28713102.000000
FILENAME=181109_PMA_LQG_PF076_B03_neg.mzXML
RTINSECONDS=167.619003
SEQ=*.*
NOTES=Wolfender:Luis Quiros-Guerrero:N/A:N/A:Isolated:N/A
IONMODE=Negative
EXACTMASS=354.110291
ORGANISM=Quiros_Guerrero_1
NAME=3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one [2M-H]
SMILES=CC(C)=CCc(c(O)c(c(OC(c(cc1)ccc1O)=C1O)c2)C1=O)c2O
INCHI=InChI=1S/C20H18O6/c1-10(2)3-8-13-14(22)9-15-16(17(13)23)18(24)19(25)20(26-15)11-4-6-12(21)7-5-11/h3-7,9,21-23,25H,8H2,1-2H3
INCHIAUX=N/A
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00005724428
ACTIVATION=HCD
INSTRUMENT=orbitrap
TITLE=Scan Number: 1412
SCANS=1412
51.055141 26653.611328
53.943123 27890.244141
73.749878 32286.820312
84.669098 29693.066406
85.296852 36191.792969
85.875839 34337.132812
89.813995 29534.986328
93.033066 35941.054688
136.906479 33673.738281
161.251740 32342.583984
231.066422 46520.679688
241.049973 227301.390625
242.059006 43024.453125
253.050568 60128.960938
269.045197 261619.750000
270.051575 47388.015625
281.045898 43230.007812
282.052765 49573.832031
297.039490 34400.871094
297.112640 99783.601562
298.047882 170632.796875
309.039764 109346.843750
309.074738 78609.046875
325.108948 66924.781250
335.091614 48786.824219
353.102997 4167245.250000