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Name
Formula / Structure
ExactMass
ID
(-)-Epicatechin
5 spectra
C15H14O6
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
290.07904
LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
CE000088
LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
CE000089
LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
CE000090
LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
CE000091
LC-ESI-ITFT; MS; [M+H]+; isotope pattern
CE000092
1-O-hexadecyl-2-C-methyl-3-phosphatidylcholine
1 spectrum
C25H54NO6P
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
495.36887
LC-ESI-ITFT; MS2; HCD; CE 30 eV; [M+H]+
CE000694
3,4,5-Trimethoxycinnamic_acid
5 spectra
C12H14O5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
238.08414
LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
CE000098
LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
CE000099
LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
CE000100
LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
CE000101
LC-ESI-ITFT; MS; [M+H]+; isotope pattern
CE000102
3-Hydroxypropyl-Glucosinolate
18 spectra
C10H19NO10S2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
377.04504
LC-ESI-ITFT; MS2; HCD; CE 10.0 eV; [M-H]-
CE000522
LC-ESI-ITFT; MS2; HCD; CE 15.0 eV; [M-H]-
CE000513
LC-ESI-ITFT; MS2; HCD; CE 20.0 eV; [M-H]-
CE000517
LC-ESI-ITFT; MS2; HCD; CE 25.0 eV; [M-H]-
CE000514
LC-ESI-ITFT; MS2; HCD; CE 30.0 eV; [M-H]-
CE000518
LC-ESI-ITFT; MS2; HCD; CE 35.0 eV; [M-H]-
CE000516
LC-ESI-ITFT; MS2; HCD; CE 40.0 eV; [M-H]-
CE000520
LC-ESI-ITFT; MS2; HCD; CE 45.0 eV; [M-H]-
CE000519
LC-ESI-ITFT; MS2; HCD; CE 5.0 eV; [M-H]-
CE000515
LC-ESI-ITFT; MS2; HCD; CE 50.0 eV; [M-H]-
CE000521
LC-ESI-ITFT; MS2; HCD; CE 55.0 eV; [M-H]-
CE000510
LC-ESI-ITFT; MS2; HCD; CE 60.0 eV; [M-H]-
CE000507
LC-ESI-ITFT; MS2; HCD; CE 65.0 eV; [M-H]-
CE000505
LC-ESI-ITFT; MS2; HCD; CE 70.0 eV; [M-H]-
CE000512
LC-ESI-ITFT; MS2; HCD; CE 75.0 eV; [M-H]-
CE000509
LC-ESI-ITFT; MS2; HCD; CE 80.0 eV; [M-H]-
CE000508
LC-ESI-ITFT; MS2; HCD; CE 85.0 eV; [M-H]-
CE000511
LC-ESI-ITFT; MS2; HCD; CE 90.0 eV; [M-H]-
CE000506
3-Methylthiopropyl-Glucosinolate
18 spectra
C11H21NO9S3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
407.03784
LC-ESI-ITFT; MS2; HCD; CE 10.0 eV; [M-H]-
CE000561
LC-ESI-ITFT; MS2; HCD; CE 15.0 eV; [M-H]-
CE000552
LC-ESI-ITFT; MS2; HCD; CE 20.0 eV; [M-H]-
CE000556
LC-ESI-ITFT; MS2; HCD; CE 25.0 eV; [M-H]-
CE000553
LC-ESI-ITFT; MS2; HCD; CE 30.0 eV; [M-H]-
CE000557
LC-ESI-ITFT; MS2; HCD; CE 35.0 eV; [M-H]-
CE000555
LC-ESI-ITFT; MS2; HCD; CE 40.0 eV; [M-H]-
CE000559
LC-ESI-ITFT; MS2; HCD; CE 45.0 eV; [M-H]-
CE000558
LC-ESI-ITFT; MS2; HCD; CE 5.0 eV; [M-H]-
CE000554
LC-ESI-ITFT; MS2; HCD; CE 50.0 eV; [M-H]-
CE000560
LC-ESI-ITFT; MS2; HCD; CE 55.0 eV; [M-H]-
CE000549
LC-ESI-ITFT; MS2; HCD; CE 60.0 eV; [M-H]-
CE000546
LC-ESI-ITFT; MS2; HCD; CE 65.0 eV; [M-H]-
CE000544
LC-ESI-ITFT; MS2; HCD; CE 70.0 eV; [M-H]-
CE000551
LC-ESI-ITFT; MS2; HCD; CE 75.0 eV; [M-H]-
CE000548
LC-ESI-ITFT; MS2; HCD; CE 80.0 eV; [M-H]-
CE000547
LC-ESI-ITFT; MS2; HCD; CE 85.0 eV; [M-H]-
CE000550
LC-ESI-ITFT; MS2; HCD; CE 90.0 eV; [M-H]-
CE000545
4-Methoxy-3-indolylmethyl glucosinolate
18 spectra
C17H22N2O10S2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
478.07159
LC-ESI-ITFT; MS2; HCD; CE 10.0 eV; [M-H]-
CE000541
LC-ESI-ITFT; MS2; HCD; CE 15.0 eV; [M-H]-
CE000532
LC-ESI-ITFT; MS2; HCD; CE 20.0 eV; [M-H]-
CE000536
LC-ESI-ITFT; MS2; HCD; CE 25.0 eV; [M-H]-
CE000533
LC-ESI-ITFT; MS2; HCD; CE 30.0 eV; [M-H]-
CE000537
LC-ESI-ITFT; MS2; HCD; CE 35.0 eV; [M-H]-
CE000535
LC-ESI-ITFT; MS2; HCD; CE 40.0 eV; [M-H]-
CE000539
LC-ESI-ITFT; MS2; HCD; CE 45.0 eV; [M-H]-
CE000538
LC-ESI-ITFT; MS2; HCD; CE 5.0 eV; [M-H]-
CE000534
LC-ESI-ITFT; MS2; HCD; CE 50.0 eV; [M-H]-
CE000540
LC-ESI-ITFT; MS2; HCD; CE 55.0 eV; [M-H]-
CE000529
LC-ESI-ITFT; MS2; HCD; CE 60.0 eV; [M-H]-
CE000526
LC-ESI-ITFT; MS2; HCD; CE 65.0 eV; [M-H]-
CE000524
LC-ESI-ITFT; MS2; HCD; CE 70.0 eV; [M-H]-
CE000531
LC-ESI-ITFT; MS2; HCD; CE 75.0 eV; [M-H]-
CE000528
LC-ESI-ITFT; MS2; HCD; CE 80.0 eV; [M-H]-
CE000527
LC-ESI-ITFT; MS2; HCD; CE 85.0 eV; [M-H]-
CE000530
LC-ESI-ITFT; MS2; HCD; CE 90.0 eV; [M-H]-
CE000525
4-Methylumbelliferylglucuronide
5 spectra
C16H16O9
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
352.07944
LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
CE000020
LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
CE000021
LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
CE000022
LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
CE000023
LC-ESI-ITFT; MS; [M+H]+; isotope pattern
CE000024
7-Methylthioheptyl glucosinolate
18 spectra
C15H29NO9S3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
463.10043
LC-ESI-ITFT; MS2; HCD; CE 10.0 eV; [M-H]-
CE000384
LC-ESI-ITFT; MS2; HCD; CE 15.0 eV; [M-H]-
CE000375
LC-ESI-ITFT; MS2; HCD; CE 20.0 eV; [M-H]-
CE000379
LC-ESI-ITFT; MS2; HCD; CE 25.0 eV; [M-H]-
CE000376
LC-ESI-ITFT; MS2; HCD; CE 30.0 eV; [M-H]-
CE000380
LC-ESI-ITFT; MS2; HCD; CE 35.0 eV; [M-H]-
CE000378
LC-ESI-ITFT; MS2; HCD; CE 40.0 eV; [M-H]-
CE000382
LC-ESI-ITFT; MS2; HCD; CE 45.0 eV; [M-H]-
CE000381
LC-ESI-ITFT; MS2; HCD; CE 5.0 eV; [M-H]-
CE000377
LC-ESI-ITFT; MS2; HCD; CE 50.0 eV; [M-H]-
CE000383
LC-ESI-ITFT; MS2; HCD; CE 55.0 eV; [M-H]-
CE000372
LC-ESI-ITFT; MS2; HCD; CE 60.0 eV; [M-H]-
CE000369
LC-ESI-ITFT; MS2; HCD; CE 65.0 eV; [M-H]-
CE000367
LC-ESI-ITFT; MS2; HCD; CE 70.0 eV; [M-H]-
CE000374
LC-ESI-ITFT; MS2; HCD; CE 75.0 eV; [M-H]-
CE000371
LC-ESI-ITFT; MS2; HCD; CE 80.0 eV; [M-H]-
CE000370
LC-ESI-ITFT; MS2; HCD; CE 85.0 eV; [M-H]-
CE000373
LC-ESI-ITFT; MS2; HCD; CE 90.0 eV; [M-H]-
CE000368
8-Methylthiooctyl glucosinolate
13 spectra
C16H31NO9S3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
477.11609
LC-ESI-ITFT; MS2; HCD; CE 30.0 eV; [M-H]-
CE000326
LC-ESI-ITFT; MS2; HCD; CE 35.0 eV; [M-H]-
CE000325
LC-ESI-ITFT; MS2; HCD; CE 40.0 eV; [M-H]-
CE000328
LC-ESI-ITFT; MS2; HCD; CE 45.0 eV; [M-H]-
CE000327
LC-ESI-ITFT; MS2; HCD; CE 5.0 eV; [M-H]-
CE000324
LC-ESI-ITFT; MS2; HCD; CE 50.0 eV; [M-H]-
CE000329
LC-ESI-ITFT; MS2; HCD; CE 55.0 eV; [M-H]-
CE000321
LC-ESI-ITFT; MS2; HCD; CE 65.0 eV; [M-H]-
CE000317
LC-ESI-ITFT; MS2; HCD; CE 70.0 eV; [M-H]-
CE000323
LC-ESI-ITFT; MS2; HCD; CE 75.0 eV; [M-H]-
CE000320
LC-ESI-ITFT; MS2; HCD; CE 80.0 eV; [M-H]-
CE000319
LC-ESI-ITFT; MS2; HCD; CE 85.0 eV; [M-H]-
CE000322
LC-ESI-ITFT; MS2; HCD; CE 90.0 eV; [M-H]-
CE000318
Adenosine
5 spectra
C10H13N5O4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
267.09677
LC-ESI-ITFT; MS2; CE 35.0 eV; [M+H]+
CE000141
LC-ESI-ITFT; MS2; CE 45.0 eV; [M+H]+
CE000142
LC-ESI-ITFT; MS2; CE 55.0 eV; [M+H]+
CE000143
LC-ESI-ITFT; MS2; CE 70.0 eV; [M+H]+
CE000144
LC-ESI-ITFT; MS; [M+H]+; isotope pattern
CE000145
Amentoflavone
5 spectra
C30H18O10
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
538.09003
LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
CE000041
LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
CE000042
LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
CE000043
LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
CE000044
LC-ESI-ITFT; MS; [M+H]+; isotope pattern
CE000045
Apomorphine
5 spectra
C17H17NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
267.12592
LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
CE000031
LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
CE000032
LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
CE000033
LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
CE000034
LC-ESI-ITFT; MS; [M+H]+; isotope pattern
CE000035
Arginine
15 spectra
C6H14N4O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
174.11168
LC-ESI-ITFT; MS2; CE 10.0 eV; [M+H]+
CE000276
LC-ESI-ITFT; MS2; CE 15.0 eV; [M+H]+
CE000262
LC-ESI-ITFT; MS2; CE 20.0 eV; [M+H]+
CE000265
LC-ESI-ITFT; MS2; CE 25.0 eV; [M+H]+
CE000263
LC-ESI-ITFT; MS2; CE 30.0 eV; [M+H]+
CE000272
LC-ESI-ITFT; MS2; CE 35.0 eV; [M+H]+
CE000266
LC-ESI-ITFT; MS2; CE 40.0 eV; [M+H]+
CE000267
LC-ESI-ITFT; MS2; CE 45.0 eV; [M+H]+
CE000274
LC-ESI-ITFT; MS2; CE 5.0 eV; [M+H]+
CE000271
LC-ESI-ITFT; MS2; CE 55.0 eV; [M+H]+
CE000273
LC-ESI-ITFT; MS2; CE 60.0 eV; [M+H]+
CE000269
LC-ESI-ITFT; MS2; CE 65.0 eV; [M+H]+
CE000268
LC-ESI-ITFT; MS2; CE 70.0 eV; [M+H]+
CE000275
LC-ESI-ITFT; MS2; CE 75.0 eV; [M+H]+
CE000264
LC-ESI-ITFT; MS2; CE 80.0 eV; [M+H]+
CE000270
Aspartate
18 spectra
C4H7NO4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
133.03751
LC-ESI-ITFT; MS2; CE 10.0 eV; [M-H]-
CE000470
LC-ESI-ITFT; MS2; CE 15.0 eV; [M-H]-
CE000453
LC-ESI-ITFT; MS2; CE 20.0 eV; [M-H]-
CE000457
LC-ESI-ITFT; MS2; CE 25.0 eV; [M-H]-
CE000455
LC-ESI-ITFT; MS2; CE 30.0 eV; [M-H]-
CE000465
LC-ESI-ITFT; MS2; CE 35.0 eV; [M-H]-
CE000458
LC-ESI-ITFT; MS2; CE 40.0 eV; [M-H]-
CE000459
LC-ESI-ITFT; MS2; CE 45.0 eV; [M-H]-
CE000467
LC-ESI-ITFT; MS2; CE 5.0 eV; [M-H]-
CE000464
LC-ESI-ITFT; MS2; CE 50.0 eV; [M-H]-
CE000460
LC-ESI-ITFT; MS2; CE 55.0 eV; [M-H]-
CE000466
LC-ESI-ITFT; MS2; CE 60.0 eV; [M-H]-
CE000462
LC-ESI-ITFT; MS2; CE 65.0 eV; [M-H]-
CE000461
LC-ESI-ITFT; MS2; CE 70.0 eV; [M-H]-
CE000469
LC-ESI-ITFT; MS2; CE 75.0 eV; [M-H]-
CE000456
LC-ESI-ITFT; MS2; CE 80.0 eV; [M-H]-
CE000463
LC-ESI-ITFT; MS2; CE 85.0 eV; [M-H]-
CE000468
LC-ESI-ITFT; MS2; CE 90.0 eV; [M-H]-
CE000454
Berberine
3 spectra
[C20H18NO4]+
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
336.12357
LC-ESI-ITFT; MS2; CE 35 eV; [M]+
CE000113
LC-ESI-ITFT; MS2; CE 45 eV; [M]+
CE000114
LC-ESI-ITFT; MS; [M]+; isotope pattern
CE000115
Bergapten
5 spectra
C12H8O4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
216.04227
LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
CE000158
LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
CE000159
LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
CE000160
LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
CE000161
LC-ESI-ITFT; MS; [M+H]+; isotope pattern
CE000162
beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)...
18 spectra
C12H21NO11S3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
451.02768
LC-ESI-ITFT; MS2; HCD; CE 10.0 eV; [M-H]-
CE000249
LC-ESI-ITFT; MS2; HCD; CE 15.0 eV; [M-H]-
CE000240
LC-ESI-ITFT; MS2; HCD; CE 20.0 eV; [M-H]-
CE000244
LC-ESI-ITFT; MS2; HCD; CE 25.0 eV; [M-H]-
CE000241
LC-ESI-ITFT; MS2; HCD; CE 30.0 eV; [M-H]-
CE000245
LC-ESI-ITFT; MS2; HCD; CE 35.0 eV; [M-H]-
CE000243
LC-ESI-ITFT; MS2; HCD; CE 40.0 eV; [M-H]-
CE000247
LC-ESI-ITFT; MS2; HCD; CE 45.0 eV; [M-H]-
CE000246
LC-ESI-ITFT; MS2; HCD; CE 5.0 eV; [M-H]-
CE000242
LC-ESI-ITFT; MS2; HCD; CE 50.0 eV; [M-H]-
CE000248
LC-ESI-ITFT; MS2; HCD; CE 55.0 eV; [M-H]-
CE000255
LC-ESI-ITFT; MS2; HCD; CE 60.0 eV; [M-H]-
CE000252
LC-ESI-ITFT; MS2; HCD; CE 65.0 eV; [M-H]-
CE000250
LC-ESI-ITFT; MS2; HCD; CE 70.0 eV; [M-H]-
CE000257
LC-ESI-ITFT; MS2; HCD; CE 75.0 eV; [M-H]-
CE000254
LC-ESI-ITFT; MS2; HCD; CE 80.0 eV; [M-H]-
CE000253
LC-ESI-ITFT; MS2; HCD; CE 85.0 eV; [M-H]-
CE000256
LC-ESI-ITFT; MS2; HCD; CE 90.0 eV; [M-H]-
CE000251
Bicuculline
2 spectra
C20H17NO6
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
367.10559
LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
CE000029
LC-ESI-ITFT; MS; [M+H]+; isotope pattern
CE000030
Biochanin_A
5 spectra
C16H12O5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
284.06848
LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
CE000046
LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
CE000047
LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
CE000048
LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
CE000049
LC-ESI-ITFT; MS; [M+H]+; isotope pattern
CE000050
Chelidonine
3 spectra
C20H19NO5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
353.12631
LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
CE000133
LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
CE000134
LC-ESI-ITFT; MS; [M+H]+; isotope pattern
CE000135
Cinchonine
4 spectra
C19H22N2O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
294.17322
LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
CE000025
LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
CE000026
LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
CE000027
LC-ESI-ITFT; MS; [M+H]+; isotope pattern
CE000028
Cis-Zeatin
1 spectrum
C10H13N5O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
219.11201
LC-ESI-ITFT; MS2; CE 44.0 eV; [M+H]+
CE000235
Cis-Zeatin-9-glucoside
1 spectrum
C16H23N5O6
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
381.16483
LC-ESI-ITFT; MS2; CE 17.0 eV; [M+H]+
CE000607
Cis-Zeatin-o-glucoside
1 spectrum
C16H23N5O6
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
381.16483
LC-ESI-ITFT; MS2; CE 19.0 eV; [M+H]+
CE000693
Cis-Zeatin-riboside
1 spectrum
C15H21N5O5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
351.15427
LC-ESI-ITFT; MS2; CE 11.0 eV; [M+H]+
CE000261
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