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Name
Formula / Structure
ExactMass
ID
Citric acid-[1,2,3,4,5,6-13C6]
6 spectra
C6H8O7
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
192.02699
GC-EI-Q; MS; POSITIVE; 4 TBDMS-derivative
MSBNK-MSSJ-MSJ00705
GC-EI-Q; MS; POSITIVE; 4TMS-derivative
MSBNK-MSSJ-MSJ00686
GC-EI-QQ; MS2; POSITIVE; CID 10 V; 4 TBDMS-derivative; [M-189]+
MSBNK-MSSJ-MSJ00748
GC-EI-QQ; MS2; POSITIVE; CID 15 V; 4 TMS-derivative; [M-118]+
MSBNK-MSSJ-MSJ00722
GC-EI-QQ; MS2; POSITIVE; CID 15 V; 4 TMS-derivative; [M-208]+
MSBNK-MSSJ-MSJ00724
GC-EI-QQ; MS2; POSITIVE; CID; 4 TMS-derivative; [M-15]+
MSBNK-MSSJ-MSJ00720
Citric acid-[1,5-13C2]
3 spectra
C6H8O7
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
192.02699
GC-EI-Q; MS; POSITIVE; 4 TBDMS-derivative
MSBNK-MSSJ-MSJ00704
GC-EI-QQ; MS2; POSITIVE; CID 10 V; 4 TBDMS-derivative; [M-189]+
MSBNK-MSSJ-MSJ00747
GC-EI-QQ; MS2; POSITIVE; CID 10 V; 4 TBDMS-derivative; [M-291]+
MSBNK-MSSJ-MSJ00753
Citric acid-[1-13C]
4 spectra
C6H8O7
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
192.02699
GC-EI-Q; MS; POSITIVE; 4TBDMS-derivative
MSBNK-MSSJ-MSJ00701
GC-EI-Q; MS; POSITIVE; 4TMS-derivative
MSBNK-MSSJ-MSJ00683
GC-EI-QQ; MS2; POSITIVE; CID 10 V; 4 TBDMS-derivative; [M-189]+
MSBNK-MSSJ-MSJ00744
GC-EI-QQ; MS2; POSITIVE; CID 10 V; 4 TBDMS-derivative; [M-291]+
MSBNK-MSSJ-MSJ00750
Citric acid-[5-13C]
4 spectra
C6H8O7
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
192.02699
GC-EI-Q; MS; POSITIVE; 4TBDMS-derivative
MSBNK-MSSJ-MSJ00702
GC-EI-Q; MS; POSITIVE; 4TMS-derivative
MSBNK-MSSJ-MSJ00684
GC-EI-QQ; MS2; POSITIVE; CID 10 V; 4 TBDMS-derivative; [M-189]+
MSBNK-MSSJ-MSJ00745
GC-EI-QQ; MS2; POSITIVE; CID 10 V; 4 TBDMS-derivative; [M-291]+
MSBNK-MSSJ-MSJ00751
Citric acid-[6-13]
1 spectrum
C6H8O7
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
192.02701
GC-EI-Q; MS; POSITIVE; 4TMS-derivative
MSBNK-MSSJ-MSJ00685
Citric acid-[6-13C]
3 spectra
C6H8O7
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
192.02699
GC-EI-Q; MS; POSITIVE; 4 TBDMS-derivative
MSBNK-MSSJ-MSJ00703
GC-EI-QQ; MS2; POSITIVE; CID 10 V; 4 TBDMS-derivative; [M-189]+
MSBNK-MSSJ-MSJ00746
GC-EI-QQ; MS2; POSITIVE; CID 10 V; 4 TBDMS-derivative; [M-292]+
MSBNK-MSSJ-MSJ00752
Crassostreaxanthin A
2 spectra
C40H54O4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
598.40222
LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; COLLISION_ENERGY 20 V.
MSBNK-MSSJ-MSJ00155
LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+Na]+; COLLISION_ENERGY 20 V.
MSBNK-MSSJ-MSJ00156
Crassostreaxanthin B
3 spectra
C40H54O4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
598.40222
LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; COLLISION_ENERGY 20 V.
MSBNK-MSSJ-MSJ00157
LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+Na]+; COLLISION_ENERGY 20 V.
MSBNK-MSSJ-MSJ00158
LC-ESI-QTOF; MS; POSITIVE; ESI.
MSBNK-MSSJ-MSJ00159
Creatinine
15 spectra
C4H7N3O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
113.05890
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 10 V
MSBNK-MSSJ-MSJ00468
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 15 V
MSBNK-MSSJ-MSJ00469
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 20 V
MSBNK-MSSJ-MSJ00470
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 30 V
MSBNK-MSSJ-MSJ00471
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 40 V
MSBNK-MSSJ-MSJ00472
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 50 V
MSBNK-MSSJ-MSJ00473
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 V
MSBNK-MSSJ-MSJ00474
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 10 V
MSBNK-MSSJ-MSJ00461
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 20 V
MSBNK-MSSJ-MSJ00462
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 30 V
MSBNK-MSSJ-MSJ00463
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V
MSBNK-MSSJ-MSJ00464
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 V
MSBNK-MSSJ-MSJ00465
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
MSBNK-MSSJ-MSJ00466
ESI-QTOF; MS; NEGATIVE
MSBNK-MSSJ-MSJ00467
ESI-QTOF; MS; POSITIVE
MSBNK-MSSJ-MSJ00460
Cumyluron
16 spectra
C17H19ClN2O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
302.11859
ESI-QTOF; MS2; NEGATIVE; [M-H]-; 37Cl-isotopolog ion; CID; 20 V
MSBNK-MSSJ-MSJ00233
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 10 V
MSBNK-MSSJ-MSJ00227
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 20 V
MSBNK-MSSJ-MSJ00228
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 30 V
MSBNK-MSSJ-MSJ00229
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 40 V
MSBNK-MSSJ-MSJ00230
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 V
MSBNK-MSSJ-MSJ00231
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 80 V
MSBNK-MSSJ-MSJ00232
ESI-QTOF; MS2; POSITIVE; [M+H]+; 37Cl-isotopolog ion; CID; 30 V
MSBNK-MSSJ-MSJ00225
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 10 V
MSBNK-MSSJ-MSJ00219
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 20 V
MSBNK-MSSJ-MSJ00220
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 30 V
MSBNK-MSSJ-MSJ00221
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V
MSBNK-MSSJ-MSJ00222
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
MSBNK-MSSJ-MSJ00223
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 80 V
MSBNK-MSSJ-MSJ00224
ESI-QTOF; MS; NEGATIVE
MSBNK-MSSJ-MSJ00226
ESI-QTOF; MS; POSITIVE
MSBNK-MSSJ-MSJ00218
Cyclohexane
1 spectrum
C6H12
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
84.09390
CI-Q; MS; Positive; Reactant ion NO+
MSBNK-MSSJ-MSJ00086
d-alpha-BHC
1 spectrum
C6H6Cl6
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
287.86008
GC-EI-Q; MS; Positive
MSBNK-MSSJ-MSJ01054
Daidzein
14 spectra
C15H10O4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
254.05791
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 10 V
MSBNK-MSSJ-MSJ00927
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 20 V
MSBNK-MSSJ-MSJ00928
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 30 V
MSBNK-MSSJ-MSJ00929
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 40 V
MSBNK-MSSJ-MSJ00930
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 50 V
MSBNK-MSSJ-MSJ00931
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 V
MSBNK-MSSJ-MSJ00932
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 10 V
MSBNK-MSSJ-MSJ00920
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 20 V
MSBNK-MSSJ-MSJ00921
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 30 V
MSBNK-MSSJ-MSJ00922
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V
MSBNK-MSSJ-MSJ00923
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 V
MSBNK-MSSJ-MSJ00924
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
MSBNK-MSSJ-MSJ00925
ESI-QTOF; MS; NEGATIVE
MSBNK-MSSJ-MSJ00926
ESI-QTOF; MS; POSITIVE
MSBNK-MSSJ-MSJ00919
Daidzin
7 spectra
C21H20O9
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
416.11072
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 10 V
MSBNK-MSSJ-MSJ00913
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 20 V
MSBNK-MSSJ-MSJ00914
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 30 V
MSBNK-MSSJ-MSJ00915
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V
MSBNK-MSSJ-MSJ00916
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 V
MSBNK-MSSJ-MSJ00917
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
MSBNK-MSSJ-MSJ00918
ESI-QTOF; MS; POSITIVE
MSBNK-MSSJ-MSJ00912
Dehydroeburicoic acid
14 spectra
C31H48O3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
468.36035
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 10 V
MSBNK-MSSJ-MSJ00440
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 20 V
MSBNK-MSSJ-MSJ00441
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 30 V
MSBNK-MSSJ-MSJ00442
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 40 V
MSBNK-MSSJ-MSJ00443
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 50 V
MSBNK-MSSJ-MSJ00444
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 V
MSBNK-MSSJ-MSJ00445
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 10 V
MSBNK-MSSJ-MSJ00433
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 20 V
MSBNK-MSSJ-MSJ00434
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 30 V
MSBNK-MSSJ-MSJ00435
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V
MSBNK-MSSJ-MSJ00436
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 V
MSBNK-MSSJ-MSJ00437
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
MSBNK-MSSJ-MSJ00438
ESI-QTOF; MS; NEGAIVE
MSBNK-MSSJ-MSJ00439
ESI-QTOF; MS; POSITIVE
MSBNK-MSSJ-MSJ00432
delta-BHC
1 spectrum
C6H6Cl6
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
287.86008
GC-EI-Q; MS; Positive
MSBNK-MSSJ-MSJ01059
Demethoxycurcumin
2 spectra
C20H18O5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
338.11542
ESI-ITTOF; MS2; [M-H]-
MSBNK-MSSJ-MSJ00020
ESI-ITTOF; MS; Negative
MSBNK-MSSJ-MSJ00019
DHA
1 spectrum
C22H32O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
328.24023
LC-ESI-QQ; MS2; Negative; [M-H]-
MSBNK-MSSJ-MSJ00049
DHA-[21,21,22,22,22-d5]
1 spectrum
C22H32O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
328.24023
LC-ESI-QQ; MS2; Negative; [M-H]-
MSBNK-MSSJ-MSJ00050
Diadinochrome
1 spectrum
C40H54O3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
582.40729
LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 20 V
MSBNK-MSSJ-MSJ00208
Diatoxanthin
2 spectra
C40H54O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
566.41241
LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 20 V
MSBNK-MSSJ-MSJ00128
LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 70 V
MSBNK-MSSJ-MSJ00129
Dicyclohexylurea
3 spectra
C13H24N2O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
224.18890
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 20 kV
MSBNK-MSSJ-MSJ00194
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 35 V
MSBNK-MSSJ-MSJ00195
ESI-QTOF; MS; POSITIVE
MSBNK-MSSJ-MSJ00193
Diethanolamine
2 spectra
C4H11NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
105.07898
FAB-BE; MS; Negative; Matrix Diethanolamine
MSBNK-MSSJ-MSJ00063
FAB-BE; MS; Positive; Matrix Diethanolamine
MSBNK-MSSJ-MSJ00064
Dihydrochalcone
2 spectra
C15H14O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
210.10448
ESI-ITFT; MS2; [M+H]+
MSBNK-MSSJ-MSJ00008
ESI-ITFT; MS; Positive
MSBNK-MSSJ-MSJ00007
Dimethametryn
7 spectra
C11H21N5S
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
255.15179
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 10 V
MSBNK-MSSJ-MSJ00212
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 20 V
MSBNK-MSSJ-MSJ00213
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 30 V
MSBNK-MSSJ-MSJ00214
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V
MSBNK-MSSJ-MSJ00215
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
MSBNK-MSSJ-MSJ00216
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 80 V
MSBNK-MSSJ-MSJ00217
ESI-QTOF; MS; POSITIVE
MSBNK-MSSJ-MSJ00211
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