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Name
Formula / Structure
ExactMass
ID
alpha-Ketoglutaric acid
5 spectra
C5H6O5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
146.02151
GC-EI-Q; MS; positive; MEOX,2 TBDMS-derivative
MSBNK-MSSJ-MSJ00706
GC-EI-Q; MS; positive; MEOX,2TMS-derivative
MSBNK-MSSJ-MSJ00687
GC-EI-QQ; MS2; positive; CID 10 V; MEOX,2TBDMS-derivative; [M-247]+
MSBNK-MSSJ-MSJ00758
GC-EI-QQ; MS2; positive; CID 10 V; MEOX,2TBDMS-derivative; [M-57]+
MSBNK-MSSJ-MSJ00755
GC-EI-QQ; MS2; positive; CID 5 V; MEOX,2TMS-derivative; [M-31]+
MSBNK-MSSJ-MSJ00725
alpha-Ketoglutaric acid-[1,2,3,4,5-13C5]
5 spectra
C5H6O5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
146.02151
GC-EI-Q; MS; positive; MEOX,2 TBDMS-derivative
MSBNK-MSSJ-MSJ00708
GC-EI-Q; MS; positive; MEOX,2TMS-derivative
MSBNK-MSSJ-MSJ00689
GC-EI-QQ; MS2; positive; CID 10 V; MEOX,2TBDMS-derivative; [M-248]+
MSBNK-MSSJ-MSJ00760
GC-EI-QQ; MS2; positive; CID 10 V; MEOX,2TBDMS-derivative; [M-57]+
MSBNK-MSSJ-MSJ00757
GC-EI-QQ; MS2; positive; CID 5 V; MEOX,2TMS-derivative; [M-31]+
MSBNK-MSSJ-MSJ00727
alpha-Ketoglutaric acid-[1,2,3,4-13C4]
5 spectra
C5H6O5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
146.02151
GC-EI-Q; MS; positive; MEOX,2TBDMS-derivative
MSBNK-MSSJ-MSJ00707
GC-EI-Q; MS; positive; MEOX,2TMS-derivative
MSBNK-MSSJ-MSJ00688
GC-EI-QQ; MS2; positive; CID 10 V; MEOX,2TBDMS-derivative; [M-247]+
MSBNK-MSSJ-MSJ00759
GC-EI-QQ; MS2; positive; CID 10 V; MEOX,2TBDMS-derivative; [M-57]+
MSBNK-MSSJ-MSJ00756
GC-EI-QQ; MS2; positive; CID 5 V; MEOX,2TMS-derivative; [M-31]+
MSBNK-MSSJ-MSJ00726
alpha-Thioglycerol
2 spectra
C3H8O2S
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
108.02450
FAB-BE; MS; Negative; Matrix alpha-Thioglycerol
MSBNK-MSSJ-MSJ00061
FAB-BE; MS; Positive; Matrix alpha-Thioglycerol
MSBNK-MSSJ-MSJ00062
alpha-Tocopherol
3 spectra
C29H50O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
430.38107
LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 20 V
MSBNK-MSSJ-MSJ00167
LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 30 V
MSBNK-MSSJ-MSJ00169
LC-ESI-QTOF; MS2; POSITIVE; ESI; [M]+; CE 10
MSBNK-MSSJ-MSJ00168
Amarouciaxanthin A
4 spectra
C40H54O5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
614.39716
LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; COLLISION_ENERGY 20 V
MSBNK-MSSJ-MSJ00150
LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+Na]+; COLLISION_ENERGY 20 eV.
MSBNK-MSSJ-MSJ00151
LC-ESI-QTOF; MS2; POSITIVE; ESI; M+; COLLISION_ENERGY 20 eV.
MSBNK-MSSJ-MSJ00153
LC-ESI-QTOF; MS; POSITIVE; ESI
MSBNK-MSSJ-MSJ00152
Ametryn
1 spectrum
C9H17N5S
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
227.12047
GC-EI-Q; MS; Positive; M+*
MSBNK-MSSJ-MSJ01077
Amino-chlornitrofen
1 spectrum
C12H8Cl3NO
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
286.96716
GC-EI-Q; MS; Positive
MSBNK-MSSJ-MSJ01038
Anilofos
1 spectrum
C13H19ClNO3PS2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
367.02325
GC-EI-Q; MS; Positive; M+*
MSBNK-MSSJ-MSJ01073
Antheraxanthin
1 spectrum
C40H56O3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
584.42291
LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 30 V
MSBNK-MSSJ-MSJ00121
Arachidonic acid
1 spectrum
C20H32O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
304.24023
LC-ESI-QQ; MS2; Negative; [M-H]-
MSBNK-MSSJ-MSJ00047
Arachidonic acid-[5,6,8,9,11,12,14,15-d8]
1 spectrum
C20H32O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
304.24023
LC-ESI-QQ; MS2; Negative; [M-H]-
MSBNK-MSSJ-MSJ00048
Astaxanthin
4 spectra
C40H52O4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
596.38660
LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 20 V
MSBNK-MSSJ-MSJ00122
LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 30 V
MSBNK-MSSJ-MSJ00123
LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+Na]+; CE 20 V
MSBNK-MSSJ-MSJ00124
LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+Na]+; CE 30 V
MSBNK-MSSJ-MSJ00125
Asymmetric dimethylarginine
13 spectra
C8H18N4O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
202.14296
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 10 V
MSBNK-MSSJ-MSJ00351
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 20 V
MSBNK-MSSJ-MSJ00352
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 30 V
MSBNK-MSSJ-MSJ00353
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 40 V
MSBNK-MSSJ-MSJ00354
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 V
MSBNK-MSSJ-MSJ00355
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 10 V
MSBNK-MSSJ-MSJ00344
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 20 V
MSBNK-MSSJ-MSJ00345
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 30 V
MSBNK-MSSJ-MSJ00346
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V
MSBNK-MSSJ-MSJ00347
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 V
MSBNK-MSSJ-MSJ00348
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
MSBNK-MSSJ-MSJ00349
ESI-QTOF; MS; NEGATIVE
MSBNK-MSSJ-MSJ00350
ESI-QTOF; MS; POSITIVE
MSBNK-MSSJ-MSJ00343
Atrazine
1 spectrum
C8H14ClN5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
215.09377
GC-EI-Q; MS; Positive; M+*
MSBNK-MSSJ-MSJ01072
Avermectin B1a
15 spectra
C48H72O14
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
872.49219
LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 10 V
MSBNK-MSSJ-MSJ02301
LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 20 V
MSBNK-MSSJ-MSJ02302
LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 30 V
MSBNK-MSSJ-MSJ02303
LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 40 V
MSBNK-MSSJ-MSJ02304
LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 50 V
MSBNK-MSSJ-MSJ02305
LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 60 V
MSBNK-MSSJ-MSJ02306
LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 10 V
MSBNK-MSSJ-MSJ02293
LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 10 V
MSBNK-MSSJ-MSJ02294
LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 20 V
MSBNK-MSSJ-MSJ02295
LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 30 V
MSBNK-MSSJ-MSJ02296
LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 40 V
MSBNK-MSSJ-MSJ02297
LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 50 V
MSBNK-MSSJ-MSJ02298
LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 60 V
MSBNK-MSSJ-MSJ02299
LC-ESI-QTOF; MS; ESI; NEGATIVE
MSBNK-MSSJ-MSJ02300
LC-ESI-QTOF; MS; ESI; POSITIVE
MSBNK-MSSJ-MSJ02292
Avermectin B1b
14 spectra
C47H70O14
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
858.47656
LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 10 V
MSBNK-MSSJ-MSJ02315
LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 20 V
MSBNK-MSSJ-MSJ02316
LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 30 V
MSBNK-MSSJ-MSJ02317
LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 40 V
MSBNK-MSSJ-MSJ02318
LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 50 V
MSBNK-MSSJ-MSJ02319
LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 60 V
MSBNK-MSSJ-MSJ02320
LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 10 V
MSBNK-MSSJ-MSJ02308
LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 20 V
MSBNK-MSSJ-MSJ02309
LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 30 V
MSBNK-MSSJ-MSJ02310
LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 40 V
MSBNK-MSSJ-MSJ02311
LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 50 V
MSBNK-MSSJ-MSJ02312
LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 60 V
MSBNK-MSSJ-MSJ02313
LC-ESI-QTOF; MS; ESI; NEGATIVE
MSBNK-MSSJ-MSJ02314
LC-ESI-QTOF; MS; ESI; POSITIVE
MSBNK-MSSJ-MSJ02307
Azaconazole
1 spectrum
C12H11Cl2N3O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
299.02283
GC-EI-Q; MS; Positive; M+*
MSBNK-MSSJ-MSJ01062
Azinphos-methyl
1 spectrum
C10H12N3O3PS2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
317.00577
GC-EI-Q; MS; Positive; M+*
MSBNK-MSSJ-MSJ01066
Azoxystrobin
1 spectrum
C22H17N3O5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
403.11682
GC-EI-Q; MS; Positive; M+*
MSBNK-MSSJ-MSJ01070
Azulene
1 spectrum
C10H8
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
128.06261
APCI-Q; MS; Positive; DART
MSBNK-MSSJ-MSJ00082
Baicalein
2 spectra
C15H10O5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
270.05283
ESI-ITTOF; MS2; [M-H]-
MSBNK-MSSJ-MSJ00022
ESI-ITTOF; MS; Negative
MSBNK-MSSJ-MSJ00021
Bensulfuron-methyl
7 spectra
C16H18N4O7S
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
410.08960
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 10 V
MSBNK-MSSJ-MSJ00235
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 20 V
MSBNK-MSSJ-MSJ00236
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 30 V
MSBNK-MSSJ-MSJ00237
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 40 V
MSBNK-MSSJ-MSJ00238
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 V
MSBNK-MSSJ-MSJ00239
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 80 V
MSBNK-MSSJ-MSJ00240
ESI-QTOF; MS; NEGATIVE
MSBNK-MSSJ-MSJ00234
Benzene
1 spectrum
C6H6
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
78.04700
CI-Q; MS; Positive; Reactant ion NO+
MSBNK-MSSJ-MSJ00090
beta,gamma-Carotene
1 spectrum
C40H56
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
536.43817
LC-ESI-QTOF; MS2; POSITIVE; ESI; [M]+; COLLISION_ENERGY 20 eV.
MSBNK-MSSJ-MSJ00136
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