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Name
Formula / Structure
ExactMass
ID
Acacetin-7-O-neohesperidoside
36 spectra
C28H32O14
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
592.17920
LC-ESI-QTOF; MS2
PR302696
LC-ESI-QTOF; MS2
PR302701
LC-ESI-QTOF; MS2
PR302706
LC-ESI-QTOF; MS2
PR302711
LC-ESI-QTOF; MS2
PR302716
LC-ESI-QTOF; MS2
PR302721
LC-ESI-QTOF; MS2
PR302726
LC-ESI-QTOF; MS2
PR302731
LC-ESI-QTOF; MS2
PR302736
LC-ESI-QTOF; MS2
PR302741
LC-ESI-QTOF; MS2
PR302746
LC-ESI-QTOF; MS2
PR302751
LC-ESI-QTOF; MS2
PR306365
LC-ESI-QTOF; MS2
PR306366
LC-ESI-QTOF; MS2
PR306371
LC-ESI-QTOF; MS2
PR306372
LC-ESI-QTOF; MS2
PR306377
LC-ESI-QTOF; MS2
PR306378
LC-ESI-QTOF; MS2
PR306383
LC-ESI-QTOF; MS2
PR306384
LC-ESI-QTOF; MS2
PR306389
LC-ESI-QTOF; MS2
PR306394
LC-ESI-QTOF; MS2
PR306399
LC-ESI-QTOF; MS2
PR306400
LC-ESI-QTOF; MS2
PR306405
LC-ESI-QTOF; MS2
PR306406
LC-ESI-QTOF; MS2
PR306411
LC-ESI-QTOF; MS2
PR306416
LC-ESI-QTOF; MS2
PR306417
LC-ESI-QTOF; MS2
PR306422
LC-ESI-QTOF; MS2
PR306423
LC-ESI-QTOF; MS2
PR306428
LC-ESI-QTOF; MS2
PR306429
LC-ESI-QTOF; MS2
PR308787
LC-ESI-QTOF; MS2
PR309439
LC-ESI-QTOF; MS2
PR310480
Acacetin-7-O-rutinoside
38 spectra
C28H32O14
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
592.54999
LC-ESI-QQ; MS2
PM000333
LC-ESI-QTOF; MS2
PR302626
LC-ESI-QTOF; MS2
PR302632
LC-ESI-QTOF; MS2
PR302638
LC-ESI-QTOF; MS2
PR302644
LC-ESI-QTOF; MS2
PR302650
LC-ESI-QTOF; MS2
PR302656
LC-ESI-QTOF; MS2
PR302662
LC-ESI-QTOF; MS2
PR302668
LC-ESI-QTOF; MS2
PR302674
LC-ESI-QTOF; MS2
PR302680
LC-ESI-QTOF; MS2
PR302686
LC-ESI-QTOF; MS2
PR302692
LC-ESI-QTOF; MS2
PR306285
LC-ESI-QTOF; MS2
PR306286
LC-ESI-QTOF; MS2
PR306292
LC-ESI-QTOF; MS2
PR306293
LC-ESI-QTOF; MS2
PR306299
LC-ESI-QTOF; MS2
PR306300
LC-ESI-QTOF; MS2
PR306306
LC-ESI-QTOF; MS2
PR306312
LC-ESI-QTOF; MS2
PR306313
LC-ESI-QTOF; MS2
PR306319
LC-ESI-QTOF; MS2
PR306325
LC-ESI-QTOF; MS2
PR306326
LC-ESI-QTOF; MS2
PR306332
LC-ESI-QTOF; MS2
PR306333
LC-ESI-QTOF; MS2
PR306339
LC-ESI-QTOF; MS2
PR306340
LC-ESI-QTOF; MS2
PR306346
LC-ESI-QTOF; MS2
PR306347
LC-ESI-QTOF; MS2
PR306353
LC-ESI-QTOF; MS2
PR306354
LC-ESI-QTOF; MS2
PR306360
LC-ESI-QTOF; MS2
PR306361
LC-ESI-QTOF; MS2
PR308789
LC-ESI-QTOF; MS2
PR309438
LC-ESI-QTOF; MS2
PR310479
acacetin-7-O-rutinoside, Linarin, Acaciin, Buddieo...
2 spectra
C28H32O14
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
592.54999
LC-ESI-QTOF; MS2
PT108520
LC-ESI-QTOF; MS2
PT208520
acacetin-7-O-rutinoside, Linarin, Acaciin, Buddieo...
11 spectra
C28H32O14
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
592.54999
LC-ESI-QQ; MS2
PS085201
LC-ESI-QQ; MS2
PS085202
LC-ESI-QQ; MS2
PS085203
LC-ESI-QQ; MS2
PS085204
LC-ESI-QQ; MS2
PS085205
LC-ESI-QQ; MS2
PS085206
LC-ESI-QQ; MS2
PS085207
LC-ESI-QQ; MS2
PS085208
LC-ESI-QQ; MS2
PS085209
LC-ESI-QQ; MS2
PS085210
LC-ESI-QQ; MS2
PS085211
Acaciin
4 spectra
C28H32O14
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
592.17920
LC-ESI-ITTOF; MS; [M+H]+
TY000123
LC-ESI-QTOF; MS
PR020027
LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
PR100356
LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
PR100803
Acamprosate
41 spectra
C5H11NO4S
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
181.04089
LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M+H]+
EA284808
LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M-H]-
EA284858
LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M+H]+
EA284802
LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M-H]-
EA284852
LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
EA284809
LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M-H]-
EA284859
LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
EA284803
LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M-H]-
EA284853
LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
EA284814
LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M-H]-
EA284864
LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+
EA284801
LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M-H]-
EA284851
LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
EA284810
LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M-H]-
EA284860
LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
EA284804
LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M-H]-
EA284854
LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
EA284811
LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M-H]-
EA284861
LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
EA284805
LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M-H]-
EA284855
LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
EA284812
LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M-H]-
EA284862
LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
EA284806
LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M-H]-
EA284856
LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
EA284813
LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M-H]-
EA284863
LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
EA284807
LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M-H]-
EA284857
LC-ESI-Q; MS; NEG; 30 V
WA001363
LC-ESI-Q; MS; POS; 15 V
WA001362
LC-ESI-Q; MS; POS; 30 V
WA001361
LC-ESI-Q; MS; POS; 45 V
WA001360
LC-ESI-Q; MS; POS; 60 V, 90 V
WA001359
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
AU214501
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+Na]+
AU214530
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
AU214502
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
AU214503
LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
AU214507
LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
AU214508
LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
AU214509
LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
AU214510
Acarbose
12 spectra
C25H43NO18
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
645.24799
LC-ESI-Q; MS; NEG; 30 V
WA001370
LC-ESI-Q; MS; POS; 15 V
WA001369
LC-ESI-Q; MS; POS; 30 V
WA001368
LC-ESI-Q; MS; POS; 45 V
WA001367
LC-ESI-Q; MS; POS; 60 V
WA001366
LC-ESI-Q; MS; POS; 75 V
WA001365
LC-ESI-Q; MS; POS; 90 V
WA001364
LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
NGA02535
LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
NGA02534
LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
NGA02533
LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
NGA02536
LC-ESI-QQQ; MS; [M+H]+
CB000284
Acebutolol
16 spectra
C18H28N2O4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
336.20490
LC-ESI-Q; MS; POS; 15 V
WA000900
LC-ESI-Q; MS; POS; 30 V
WA000899
LC-ESI-Q; MS; POS; 45 V
WA000898
LC-ESI-Q; MS; POS; 60 V, 75 V
WA000897
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
AU228101
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
AU228157
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
AU228102
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
AU228158
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
AU228103
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-
AU228159
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
AU228104
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]-
AU228110
LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
AU228105
LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M-H]-
AU228111
LC-ESI-QTOF; MS2; CE: Ramp 22.3-33.5 eV; R=35000; [M+H]+
AU228106
LC-ESI-QTOF; MS2; CE: Ramp 25.4-38.1 eV; R=35000; [M-H]-
AU228112
Aceclofenac
5 spectra
C16H13Cl2NO4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
353.02216
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
AU116101
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
AU116102
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
AU116103
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
AU116104
LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
AU116105
Acefylline
3 spectra
C9H10N4O4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
238.07021
LC-ESI-Q; MS; NEG; 30 V
WA001358
LC-ESI-Q; MS; POS; 15 V
WA001357
LC-ESI-Q; MS; POS; 30 V, 45 V
WA001356
Acemetacin
25 spectra
C21H18ClNO6
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
415.08228
LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
EQ312201
LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
EQ312251
LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
EQ312202
LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
EQ312252
LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
EQ312203
LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
EQ312253
LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
EQ312204
LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
EQ312254
LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
EQ312205
LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
EQ312255
LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
EQ312206
LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
EQ312256
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
AU215101
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
AU215102
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+Na]+
AU215131
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
AU215103
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+Na]+
AU215132
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
AU215104
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+Na]+
AU215133
LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
AU215105
LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
AU215107
LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
AU215108
LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
AU215109
LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
AU215110
LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
AU215111
ACENAPHTHENE
3 spectra
C12H10
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
154.07825
CI-B; MS
JP012336
EI-B; MS
JP001589
EI-B; MS
JP006280
ACENAPHTHYLENE
2 spectra
C12H8
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
152.06261
CI-B; MS
JP012335
EI-B; MS
JP001587
Acenapthene
5 spectra
C12H10
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
154.07829
GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M]+
AU590017
GC-APCI-QTOF; MS2; CE: 20 eV; R=35000; [M]+
AU590018
GC-APCI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
AU590003
GC-APCI-QTOF; MS2; CE: 30 eV; R=35000; [M]+
AU590019
GC-APCI-QTOF; MS2; CE: 40 eV; R=35000; [M]+
AU590020
Acenapthylene
5 spectra
C12H8
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
152.06261
GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M]+
AU590217
GC-APCI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
AU590202
GC-APCI-QTOF; MS2; CE: 20 eV; R=35000; [M]+
AU590218
GC-APCI-QTOF; MS2; CE: 30 eV; R=35000; [M]+
AU590219
GC-APCI-QTOF; MS2; CE: 40 eV; R=35000; [M]+
AU590220
Acenocoumarol
6 spectra
C19H15NO6
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
353.08994
LC-ESI-Q; MS; NEG; 30 V
WA001218
LC-ESI-Q; MS; POS; 15 V
WA001217
LC-ESI-Q; MS; POS; 30 V
WA001216
LC-ESI-Q; MS; POS; 45 V
WA001215
LC-ESI-Q; MS; POS; 60 V
WA001214
LC-ESI-Q; MS; POS; 75 V
WA001213
Acephate
11 spectra
C4H10NO3PS
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
183.01190
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
AU311101
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
AU311151
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
AU311102
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
AU311103
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
AU311104
LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
AU311105
LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
AU311107
LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
AU311108
LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
AU311109
LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
AU311110
ACEPHATE
1 spectrum
C4H10NO3PS
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
183.01190
EI-B; MS
JP010748
Acephate
11 spectra
C4H10NO3PS
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
183.01190
GC-EI-Q; MS; Positive; M+*
MSJ01069
Acepramine, Epsilcapramine, Caprolisin, epsilon-Am...
4 spectra
C6H13NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
131.17500
LC-ESI-QQ; MS2
PS039201
LC-ESI-QQ; MS2
PS039202
LC-ESI-QQ; MS2
PS039203
LC-ESI-QQ; MS2
PS039204
Acepramine, Epsilcapramine, Caprolisin, epsilon-Am...
1 spectrum
C6H13NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
131.17500
LC-ESI-QTOF; MS2
PT103920
Acepromazine
5 spectra
C19H22N2OS
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
326.14529
LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+
CO000011
LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
CO000012
LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
CO000013
LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
CO000014
LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+
CO000015
Acepromazine (oxide)
5 spectra
C19H22N2OS
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
326.14529
LC-ESI-Q; MS; POS; 15 V, 30 V
WA002138
LC-ESI-Q; MS; POS; 45 V
WA002137
LC-ESI-Q; MS; POS; 60 V
WA002136
LC-ESI-Q; MS; POS; 75 V
WA002135
LC-ESI-Q; MS; POS; 90 V
WA002134
Acepromethazine
6 spectra
C19H22N2OS
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
326.14529
LC-ESI-Q; MS; POS; 15 V
WA001212
LC-ESI-Q; MS; POS; 30 V
WA001211
LC-ESI-Q; MS; POS; 45 V
WA001210
LC-ESI-Q; MS; POS; 60 V
WA001209
LC-ESI-Q; MS; POS; 75 V
WA001208
LC-ESI-Q; MS; POS; 90 V
WA001207
Acesulfame
16 spectra
C4H5NO4S
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
162.99390
LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M-H]-
EA275658
LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M-H]-
EA275652
LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M-H]-
EA275659
LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M-H]-
EA275653
LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M-H]-
EA275664
LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M-H]-
EA275651
LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M-H]-
EA275660
LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M-H]-
EA275654
LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M-H]-
EA275661
LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M-H]-
EA275655
LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M-H]-
EA275662
LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M-H]-
EA275656
LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M-H]-
EA275663
LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M-H]-
EA275657
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
AU237757
LC-ESI-QTOF; MS2; CE: Ramp 18.5-27.7 eV; R=35000; [M-H]-
AU237762
ACETAL
4 spectra
C6H14O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
118.09938
CI-B; MS
JP007452
EI-B; MS
JP007375
EI-B; MS
JP008268
EI-B; MS
JP009311
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mass calculator
mass calculator