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Name
Formula / Structure
ExactMass
ID
Malic acid-[2-13C]
5 spectra
C4H6O5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
134.02153
GC-EI-Q; MS; POSITIVE; 3 TMS-derivative
MSBNK-MSSJ-MSJ00696
GC-EI-Q; MS; POSITIVE; 3TBDMS-derivative
MSBNK-MSSJ-MSJ00715
GC-EI-QQ; MS2; CID 5 V; POSITIVE; 3 TMS-derivative; [M-117]+
MSBNK-MSSJ-MSJ00739
GC-EI-QQ; MS2; POSITIVE; CID 5 V; 3 TBDMS-derivative; [M-159]+
MSBNK-MSSJ-MSJ00773
GC-EI-QQ; MS2; POSITIVE; CID 5 V; 3 TBDMS-derivative; [M-57]+
MSBNK-MSSJ-MSJ00767
Malic acid-[3-13C]
6 spectra
C4H6O5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
134.02153
GC-EI-Q; MS; POSITIVE; 3 TBDMS-derivative
MSBNK-MSSJ-MSJ00716
GC-EI-Q; MS; POSITIVE; 3 TMS-derivative
MSBNK-MSSJ-MSJ00697
GC-EI-QQ; MS2; CID 5 V; POSITIVE; 3 TMS-derivative; [M-117]+
MSBNK-MSSJ-MSJ00740
GC-EI-QQ; MS2; CID 5 V; POSITIVE; 3 TMS-derivative; [M-15]+
MSBNK-MSSJ-MSJ00734
GC-EI-QQ; MS2; POSITIVE; CID 5 V; 3 TBDMS-derivative; [M-159]+
MSBNK-MSSJ-MSJ00774
GC-EI-QQ; MS2; POSITIVE; CID 5 V; 3 TBDMS-derivative; [M-57]+
MSBNK-MSSJ-MSJ00768
Malic acid-[4-13C]
6 spectra
C4H6O5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
134.02153
GC-EI-Q; MS; POSITIVE; 3 TBDMS-derivative
MSBNK-MSSJ-MSJ00717
GC-EI-Q; MS; POSITIVE; 3 TMS-derivative
MSBNK-MSSJ-MSJ00698
GC-EI-QQ; MS2; CID 5 V; POSITIVE; 3 TMS-derivative; [M-118]+
MSBNK-MSSJ-MSJ00741
GC-EI-QQ; MS2; CID 5 V; POSITIVE; 3 TMS-derivative; [M-15]+
MSBNK-MSSJ-MSJ00735
GC-EI-QQ; MS2; POSITIVE; CID 5 V; 3 TBDMS-derivative; [M-159]+
MSBNK-MSSJ-MSJ00775
GC-EI-QQ; MS2; POSITIVE; CID 5 V; 3 TBDMS-derivative; [M-57]+
MSBNK-MSSJ-MSJ00769
Malonyldaidzin
14 spectra
C24H22O12
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
502.11115
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 10 V
MSBNK-MSSJ-MSJ00892
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 20 V
MSBNK-MSSJ-MSJ00893
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 30 V
MSBNK-MSSJ-MSJ00894
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 40 V
MSBNK-MSSJ-MSJ00895
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 50 V
MSBNK-MSSJ-MSJ00896
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 V
MSBNK-MSSJ-MSJ00897
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 10 V
MSBNK-MSSJ-MSJ00885
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 20 V
MSBNK-MSSJ-MSJ00886
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 30 V
MSBNK-MSSJ-MSJ00887
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V
MSBNK-MSSJ-MSJ00888
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 V
MSBNK-MSSJ-MSJ00889
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
MSBNK-MSSJ-MSJ00890
ESI-QTOF; MS; NEGATIVE
MSBNK-MSSJ-MSJ00891
ESI-QTOF; MS; POSITIVE
MSBNK-MSSJ-MSJ00884
Malonylgenistin
7 spectra
C24H22O13
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
518.10602
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 10 V
MSBNK-MSSJ-MSJ00934
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 20 V
MSBNK-MSSJ-MSJ00935
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 30 V
MSBNK-MSSJ-MSJ00936
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 40 V
MSBNK-MSSJ-MSJ00937
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 50 V
MSBNK-MSSJ-MSJ00938
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 V
MSBNK-MSSJ-MSJ00939
ESI-QTOF; MS; NEGATIVE
MSBNK-MSSJ-MSJ00933
Malonylglycitin
14 spectra
C25H24O13
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
532.12170
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 10 V
MSBNK-MSSJ-MSJ00987
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 20 V
MSBNK-MSSJ-MSJ00988
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 30 V
MSBNK-MSSJ-MSJ00989
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 40 V
MSBNK-MSSJ-MSJ00990
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 50 V
MSBNK-MSSJ-MSJ00991
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 V
MSBNK-MSSJ-MSJ00992
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 10 V
MSBNK-MSSJ-MSJ00980
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 20 V
MSBNK-MSSJ-MSJ00981
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 30 V
MSBNK-MSSJ-MSJ00982
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V
MSBNK-MSSJ-MSJ00983
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 V
MSBNK-MSSJ-MSJ00984
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
MSBNK-MSSJ-MSJ00985
ESI-QTOF; MS; NEGATIVE
MSBNK-MSSJ-MSJ00986
ESI-QTOF; MS; POSITIVE
MSBNK-MSSJ-MSJ00979
MaR1
1 spectrum
C22H32O4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
360.23007
LC-ESI-QQ; MS2; [M-H]-; Negative
MSBNK-MSSJ-MSJ00044
MCPB methyl ester
1 spectrum
C12H15ClO3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
242.07097
GC-EI-Q; MS; Positive
MSBNK-MSSJ-MSJ01044
Methyl [(1R)-1,2-dimethyl-2,3-epoxycyclopent-1-yl]...
4 spectra
C10H16O3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
184.10994
GC-EI-TOF; MS; positive; EI; 70 V
MSBNK-MSSJ-MSJ00656
GC-EI-TOF; MS; positive; EI; 70 V
MSBNK-MSSJ-MSJ00658
GC-FI-TOF; MS; positive; FI; 10 kV
MSBNK-MSSJ-MSJ00657
GC-FI-TOF; MS; positive; FI; 10 kV
MSBNK-MSSJ-MSJ00659
Methyl [(1R)-1,2-dimethyl-3-methylenecyclopentyl]a...
4 spectra
C11H18O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
182.13068
GC-EI-TOF; MS; positive; EI; 70 V
MSBNK-MSSJ-MSJ00668
GC-EI-TOF; MS; positive; EI; 70 V
MSBNK-MSSJ-MSJ00670
GC-FI-TOF; MS; positive; FI; 10 kV
MSBNK-MSSJ-MSJ00669
GC-FI-TOF; MS; positive; FI; 10 kV
MSBNK-MSSJ-MSJ00671
Methyl [(1R)-1,2-dimethyl-3-oxocyclopentyl]acetate
2 spectra
C10H16O3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
184.10994
GC-EI-TOF; MS; positive; EI; 70 V
MSBNK-MSSJ-MSJ00664
GC-EI-TOF; MS; positive; EI; 70 V
MSBNK-MSSJ-MSJ00665
Methyl [(1R)-1,2-dimethylcyclopent-2-en-1-yl]aceta...
1 spectrum
C10H16O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
168.11504
GC-EI-TOF; MS; positive; EI; 70 V
MSBNK-MSSJ-MSJ00654
Methyl [(1S)-(1,2-dimethylcyclopent-2-en-1-yl]acet...
1 spectrum
C10H16O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
168.11504
GC-EI-TOF; MS; positive; EI; 70 V
MSBNK-MSSJ-MSJ00655
Methyl [(1S)-1,2-dimethyl-2,3-epoxycyclopent-1-yl]...
4 spectra
C10H16O3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
184.10994
GC-EI-TOF; MS; positive; EI; 70 V
MSBNK-MSSJ-MSJ00660
GC-EI-TOF; MS; positive; EI; 70 V
MSBNK-MSSJ-MSJ00662
GC-FI-TOF; MS; positive; FI; 10 kV
MSBNK-MSSJ-MSJ00661
GC-FI-TOF; MS; positive; FI; 10 kV
MSBNK-MSSJ-MSJ00663
Methyl [(1S)-1,2-Dimethyl-3-methylenecyclopentyl]a...
4 spectra
C11H18O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
182.13068
GC-EI-TOF; MS; positive; EI; 70 V
MSBNK-MSSJ-MSJ00672
GC-EI-TOF; MS; positive; EI; 70 V
MSBNK-MSSJ-MSJ00674
GC-FI-TOF; MS; positive; FI; 10 kV
MSBNK-MSSJ-MSJ00673
GC-FI-TOF; MS; positive; FI; 10 kV
MSBNK-MSSJ-MSJ00675
Methyl [(1S)-1,2-dimethyl-3-oxocyclopentyl]acetate
2 spectra
C10H16O3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
184.10994
GC-EI-TOF; MS; positive; EI; 70 V
MSBNK-MSSJ-MSJ00666
GC-EI-TOF; MS; positive; EI; 70 V
MSBNK-MSSJ-MSJ00667
Methyl-cyclohexane
1 spectrum
C7H14
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
98.10960
CI-Q; MS; POSITIVE; Reactant ion NO+
MSBNK-MSSJ-MSJ00087
Mitotane
1 spectrum
C14H10Cl4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
317.95367
GC-EI-Q; MS; Positive
MSBNK-MSSJ-MSJ01047
N,N-Dimethylglycine
4 spectra
C4H9NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
103.06333
GC-EI-TOF; MS; POSITIVE; EI; 70 V; TBDMS
MSBNK-MSSJ-MSJ02346
GC-EI-TOF; MS; POSITIVE; EI; 70 V; TMS
MSBNK-MSSJ-MSJ02344
GC-FI-TOF; MS; POSITIVE; FI; 10 kV; TBDMS
MSBNK-MSSJ-MSJ02347
GC-FI-TOF; MS; POSITIVE; FI; 10 kV; TMS
MSBNK-MSSJ-MSJ02345
N-(3-Oxobutyl)-tyrosine
3 spectra
C13H17NO4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
251.11575
FAB-BE; MS; [M+H]+
MSBNK-MSSJ-MSJ00055
LC-ESI-QQ; MS2; [M+H]+; Positive
MSBNK-MSSJ-MSJ00039
LC-ESI-QQ; MS2; [M-H]-; Negative
MSBNK-MSSJ-MSJ00040
n-Dodecane
1 spectrum
C12H26
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
170.20351
CI-Q; MS; Positive; Reactant ion NO+
MSBNK-MSSJ-MSJ00085
N-Ethylglycine
6 spectra
C4H9NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
103.06333
GC-EI-TOF; MS; POSITIVE; EI; 70 V; 2TMS
MSBNK-MSSJ-MSJ02350
GC-EI-TOF; MS; POSITIVE; EI; 70 V; TBDMS
MSBNK-MSSJ-MSJ02352
GC-EI-TOF; MS; POSITIVE; EI; 70 V; TFA, TMS
MSBNK-MSSJ-MSJ02348
GC-FI-TOF; MS; POSITIVE; FI; 10 kV; 2TMS
MSBNK-MSSJ-MSJ02351
GC-FI-TOF; MS; POSITIVE; FI; 10 kV; TBDMS
MSBNK-MSSJ-MSJ02353
GC-FI-TOF; MS; POSITIVE; FI; 10 kV; TFA, TMS
MSBNK-MSSJ-MSJ02349
n-Hexane
1 spectrum
C6H14
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
86.10960
CI-Q; MS; Positive; Reactant ion NO+
MSBNK-MSSJ-MSJ00084
N-Methyl-beta-alanine
6 spectra
C4H9NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
103.06333
GC-EI-TOF; MS; POSITIVE; EI; 70 V; 2TBDMS
MSBNK-MSSJ-MSJ02380
GC-EI-TOF; MS; POSITIVE; EI; 70 V; 2TMS
MSBNK-MSSJ-MSJ02368
GC-EI-TOF; MS; POSITIVE; EI; 70 V; TBDMS
MSBNK-MSSJ-MSJ02378
GC-FI-TOF; MS; POSITIVE; FI; 10 kV; 2TBDMS
MSBNK-MSSJ-MSJ02381
GC-FI-TOF; MS; POSITIVE; FI; 10 kV; 2TMS
MSBNK-MSSJ-MSJ02369
GC-FI-TOF; MS; POSITIVE; FI; 10 kV; TBDMS
MSBNK-MSSJ-MSJ02379
N-Methyl-L-alanine
4 spectra
C4H9NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
103.06333
GC-EI-TOF; MS; POSITIVE; EI; 70 V; 2TMS
MSBNK-MSSJ-MSJ02354
GC-EI-TOF; MS; POSITIVE; EI; 70 V; TBDMS
MSBNK-MSSJ-MSJ02356
GC-FI-TOF; MS; POSITIVE; FI; 10 kV; 2TMS
MSBNK-MSSJ-MSJ02355
GC-FI-TOF; MS; POSITIVE; FI; 10 kV; TBDMS
MSBNK-MSSJ-MSJ02357
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