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Name
Formula / Structure
ExactMass
ID
Citric acid
5 spectra
C6H8O7
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
192.02699
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000381
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000382
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000383
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000384
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO000385
Clonidine
6 spectra
C9H9Cl2N3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
229.01735
LC-ESI-IT; MS2; m/z: 230; [M+H]+
MSBNK-Keio_Univ-KO008912
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002627
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002628
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002629
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002630
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002631
Creatine
5 spectra
C4H9N3O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
131.06947
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002517
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002518
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002519
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002520
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002521
Creatinine
10 spectra
C4H7N3O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
113.05891
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002547
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000421
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002548
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000422
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002549
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000423
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002550
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000424
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002551
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO000425
Crotonic acid
4 spectra
C4H6O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
86.03678
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000486
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000487
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000488
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000489
Cumic acid
4 spectra
C10H12O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
164.08372
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000535
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000536
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000537
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000538
Cyclohexanecarboxylic acid
5 spectra
C7H12O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
128.08372
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000539
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000540
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000541
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000542
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO000543
Cyclohexylamine
5 spectra
C6H13N
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
99.10480
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002597
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002598
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002599
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002600
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002601
Cyprodinil
7 spectra
C14H15N3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
225.12660
LC-ESI-IT; MS2; m/z: 226; [M+H]+
MSBNK-Keio_Univ-KO008908
LC-ESI-IT; MS3; m/z: 226/185; [M+H]+
MSBNK-Keio_Univ-KO008909
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002622
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002623
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002624
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002625
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002626
Cysteine S-sulfate
13 spectra
C3H7NO5S2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
200.97656
LC-ESI-IT; MS2; m/z: 202; [M+H]+
MSBNK-Keio_Univ-KO008902
LC-ESI-IT; MS3; m/z: 202/120; [M+H]+
MSBNK-Keio_Univ-KO008904
LC-ESI-IT; MS3; m/z: 202/122; [M+H]+
MSBNK-Keio_Univ-KO008903
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002607
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000525
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002608
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000526
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002609
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000527
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002610
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000528
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002611
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO000529
Cytosine
5 spectra
C4H5N3O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
111.04326
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000416
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000417
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000418
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000419
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO000420
Cytosine arabinoside
12 spectra
C9H13N3O5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
243.08553
LC-ESI-IT; MS2; m/z: 244; [M+H]+
MSBNK-Keio_Univ-KO008896
LC-ESI-IT; MS3; m/z: 244/112; [M+H]+
MSBNK-Keio_Univ-KO008897
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002602
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000520
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002603
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000521
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002604
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000522
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002605
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000523
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002606
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO000524
D-(+)-Galactosamine
5 spectra
C6H13NO5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
179.07938
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002984
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002985
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002986
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002987
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002988
D-(+)-Glucosamine
5 spectra
C6H13NO5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
179.07938
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002994
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002995
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002996
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002997
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002998
D-(+)-Pantothenic acid
15 spectra
C9H17NO5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
219.11067
LC-ESI-IT; MS2; m/z: 220; [M+H]+
MSBNK-Keio_Univ-KO009182
LC-ESI-IT; MS3; m/z: 220/116; [M+H]+
MSBNK-Keio_Univ-KO009184
LC-ESI-IT; MS3; m/z: 220/184; [M+H]+
MSBNK-Keio_Univ-KO009183
LC-ESI-IT; MS4; m/z: 220/184/142; [M+H]+
MSBNK-Keio_Univ-KO009185
LC-ESI-IT; MS4; m/z: 220/184/166; [M+H]+
MSBNK-Keio_Univ-KO009186
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO003695
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO001605
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO003696
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO001606
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO003697
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO001607
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO003698
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO001608
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO003699
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO001609
D-2-Aminobutyric acid
8 spectra
C4H9NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
103.06333
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002228
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000153
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002229
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000154
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002230
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000155
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002231
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002232
D-3-Methylhistidine
5 spectra
C7H11N3O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
169.08513
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO003472
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO003473
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO003474
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO003475
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO003476
D-5-Oxoproline
10 spectra
C5H7NO3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
129.04259
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO003853
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO001696
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO003854
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO001697
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO003855
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO001698
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO003856
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO001699
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO003857
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO001700
D-Ala
7 spectra
C3H7NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
89.04768
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002048
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000019
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002049
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000020
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002050
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002051
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002052
D-Arabinose 5-phosphate
5 spectra
C5H11O8P
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
230.01915
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000248
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000249
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000250
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000251
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO000252
D-erythro-Dihydrosphingosine
5 spectra
C18H39NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
301.29807
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002736
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002737
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002738
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002739
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002740
D-Fructose 6-phosphate
5 spectra
C6H13O9P
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
260.02972
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000744
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000745
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000746
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000747
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO000748
D-Glu
10 spectra
C5H9NO4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
147.05316
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002919
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000819
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002920
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000820
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002921
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000821
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002922
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000822
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002923
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO000823
D-Glucaric acid
5 spectra
C6H10O8
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
210.03757
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO001817
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO001818
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO001819
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO001820
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO001821
D-Glucosamine 6-phosphate
7 spectra
C6H14NO8P
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
259.04568
LC-ESI-IT; MS2; m/z: 260; [M+H]+
MSBNK-Keio_Univ-KO008968
LC-ESI-IT; MS3; m/z: 260/206; [M+H]+
MSBNK-Keio_Univ-KO008969
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002954
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002955
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002956
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002957
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002958
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