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Name
Formula / Structure
ExactMass
ID
allo-Threonine
9 spectra
C4H9NO3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
119.05824
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO004102
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO001895
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO004103
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO001896
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO004104
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO001897
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO004105
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO001898
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO004106
ALLOAKUMADENDRENE
1 spectrum
C15H24
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
204.18781
EI-B; MS
MSBNK-Fac_Eng_Univ_Tokyo-JP002820
ALLOBARBITAL REG# -...
1 spectrum
C10H12N2O3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
208.08479
EI-B; MS
MSBNK-Fac_Eng_Univ_Tokyo-JP003098
Allocholic Acid
3 spectra
C24H40O5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
408.28760
LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
MSBNK-BGC_Munich-RP027101
LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
MSBNK-BGC_Munich-RP027102
LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
MSBNK-BGC_Munich-RP027103
Allocryptopine
14 spectra
C21H23NO5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
369.15762
LC-ESI-IT; MS2; m/z: 370; [M+H]+
MSBNK-Keio_Univ-KO008812
LC-ESI-IT; MS3; m/z: 370/188; [M+H]+
MSBNK-Keio_Univ-KO008815
LC-ESI-IT; MS3; m/z: 370/206; [M+H]+
MSBNK-Keio_Univ-KO008814
LC-ESI-IT; MS3; m/z: 370/290; [M+H]+
MSBNK-Keio_Univ-KO008813
LC-ESI-IT; MS4; m/z: 370/290/232; [M+H]+
MSBNK-Keio_Univ-KO008818
LC-ESI-IT; MS4; m/z: 370/290/260; [M+H]+
MSBNK-Keio_Univ-KO008817
LC-ESI-IT; MS4; m/z: 370/290/275; [M+H]+
MSBNK-Keio_Univ-KO008816
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002318
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002319
LC-ESI-QQ; MS2; CE:30 eV; [M+H]+
MSBNK-IPB_Halle-PB001448
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002320
LC-ESI-QQ; MS2; CE:35 eV; [M+H]+
MSBNK-IPB_Halle-PB001449
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002321
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002322
allopregnanolone
5 spectra
C21H34O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
318.50391
LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
MSBNK-RIKEN_NPDepo-NGA03239
LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
MSBNK-RIKEN_NPDepo-NGA03238
LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
MSBNK-RIKEN_NPDepo-NGA03237
LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
MSBNK-RIKEN_NPDepo-NGA03240
LC-ESI-QQQ; MS; [M+H]+
MSBNK-RIKEN_NPDepo-CB000363
Allopurinol
41 spectra
C5H4N4O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
136.03851
LC-ESI-Q; MS; NEG; 30 V
MSBNK-Waters-WA001355
LC-ESI-Q; MS; POS; 15 V, 30 V
MSBNK-Waters-WA001354
LC-ESI-Q; MS; POS; 45 V
MSBNK-Waters-WA001353
LC-ESI-Q; MS; POS; 60 V
MSBNK-Waters-WA001352
LC-ESI-Q; MS; POS; 75 V
MSBNK-Waters-WA001351
LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
MSBNK-Eawag-EQ333601
LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
MSBNK-Eawag-EQ333651
LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
MSBNK-Eawag-EQ333602
LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
MSBNK-Eawag-EQ333652
LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
MSBNK-Eawag-EQ333603
LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
MSBNK-Eawag-EQ333653
LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
MSBNK-Eawag-EQ333604
LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
MSBNK-Eawag-EQ333654
LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
MSBNK-Eawag-EQ333605
LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
MSBNK-Eawag-EQ333655
LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
MSBNK-Eawag-EQ333606
LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
MSBNK-Eawag-EQ333656
LC-ESI-QTOF; MS2; 10 V
MSBNK-BAFG-CSL2311091513
LC-ESI-QTOF; MS2; 10 V
MSBNK-BAFG-CSL2311094472
LC-ESI-QTOF; MS2; 100 V
MSBNK-BAFG-CSL2311091511
LC-ESI-QTOF; MS2; 140 V
MSBNK-BAFG-CSL2311091510
LC-ESI-QTOF; MS2; 20 V
MSBNK-BAFG-CSL2311091512
LC-ESI-QTOF; MS2; 20 V
MSBNK-BAFG-CSL2311094473
LC-ESI-QTOF; MS2; 30 V
MSBNK-BAFG-CSL2311091514
LC-ESI-QTOF; MS2; 30 V
MSBNK-BAFG-CSL2311094475
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL2311091505
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL2311091509
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL2311094471
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL2311094474
LC-ESI-QTOF; MS2; 50 V
MSBNK-BAFG-CSL2311091508
LC-ESI-QTOF; MS2; 60 V
MSBNK-BAFG-CSL2311091507
LC-ESI-QTOF; MS2; 70 V
MSBNK-BAFG-CSL2311091515
LC-ESI-QTOF; MS2; 80 V
MSBNK-BAFG-CSL2311091506
LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
MSBNK-Fiocruz-FIO00455
LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
MSBNK-Fiocruz-FIO00456
LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
MSBNK-Fiocruz-FIO00457
LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
MSBNK-Fiocruz-FIO00458
LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
MSBNK-Fiocruz-FIO00459
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU238901
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU238903
LC-ESI-QTOF; MS2; CE: Ramp 15.7-23.6 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU238906
Allopurinol riboside
25 spectra
C10H12N4O5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
268.08081
LC-ESI-QTOF; MS2; 10 V
MSBNK-BAFG-CSL2311092865
LC-ESI-QTOF; MS2; 10 V
MSBNK-BAFG-CSL2311107948
LC-ESI-QTOF; MS2; 100 V
MSBNK-BAFG-CSL2311092863
LC-ESI-QTOF; MS2; 110 V
MSBNK-BAFG-CSL2311092866
LC-ESI-QTOF; MS2; 120 V
MSBNK-BAFG-CSL2311092855
LC-ESI-QTOF; MS2; 130 V
MSBNK-BAFG-CSL2311092870
LC-ESI-QTOF; MS2; 140 V
MSBNK-BAFG-CSL2311092869
LC-ESI-QTOF; MS2; 150 V
MSBNK-BAFG-CSL2311092868
LC-ESI-QTOF; MS2; 20 V
MSBNK-BAFG-CSL2311092860
LC-ESI-QTOF; MS2; 20 V
MSBNK-BAFG-CSL2311107955
LC-ESI-QTOF; MS2; 30 V
MSBNK-BAFG-CSL2311092858
LC-ESI-QTOF; MS2; 30 V
MSBNK-BAFG-CSL2311107949
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL2311092859
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL2311092862
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL2311107951
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL2311107953
LC-ESI-QTOF; MS2; 50 V
MSBNK-BAFG-CSL2311092856
LC-ESI-QTOF; MS2; 50 V
MSBNK-BAFG-CSL2311107956
LC-ESI-QTOF; MS2; 60 V
MSBNK-BAFG-CSL2311092857
LC-ESI-QTOF; MS2; 60 V
MSBNK-BAFG-CSL2311107952
LC-ESI-QTOF; MS2; 70 V
MSBNK-BAFG-CSL2311092861
LC-ESI-QTOF; MS2; 70 V
MSBNK-BAFG-CSL2311107950
LC-ESI-QTOF; MS2; 80 V
MSBNK-BAFG-CSL2311092867
LC-ESI-QTOF; MS2; 80 V
MSBNK-BAFG-CSL2311107954
LC-ESI-QTOF; MS2; 90 V
MSBNK-BAFG-CSL2311092864
Alloside B
9 spectra
C39H66O14
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
758.95251
LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+HCOO]-
MSBNK-RIKEN_NPDepo-NGA03554
LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+Na]+
MSBNK-RIKEN_NPDepo-NGA00159
LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+HCOO]-
MSBNK-RIKEN_NPDepo-NGA03555
LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+Na]+
MSBNK-RIKEN_NPDepo-NGA00158
LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]-
MSBNK-RIKEN_NPDepo-NGA03556
LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+Na]+
MSBNK-RIKEN_NPDepo-NGA00157
LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]-
MSBNK-RIKEN_NPDepo-NGA03553
LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+Na]+
MSBNK-RIKEN_NPDepo-NGA00160
LC-ESI-QQQ; MS; [M+H]+
MSBNK-RIKEN_NPDepo-CB000405
Alloxanthin
2 spectra
C40H52O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
564.39673
FAB-EBEB; MS2; m/z: 564.40; [M]+*
MSBNK-Kyoto_Univ-CA000002
LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 30 V
MSBNK-MSSJ-MSJ00120
Alloxanthine, Ossipurinolo, Oxypurinol, DHPP, Oxoa...
4 spectra
C5H4N4O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
152.11301
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS101001
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS101002
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS101007
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS101008
Alloxanthine, Ossipurinolo, Oxypurinol, DHPP, Oxoa...
2 spectra
C5H4N4O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
152.11301
LC-ESI-QTOF; MS2
MSBNK-RIKEN_ReSpect-PT110100
LC-ESI-QTOF; MS2
MSBNK-RIKEN_ReSpect-PT210100
alloyohimbine
5 spectra
C21H26N2O3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
354.45300
LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
MSBNK-RIKEN_NPDepo-NGA02823
LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
MSBNK-RIKEN_NPDepo-NGA02822
LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
MSBNK-RIKEN_NPDepo-NGA02821
LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
MSBNK-RIKEN_NPDepo-NGA02824
LC-ESI-QQQ; MS; [M+H]+
MSBNK-RIKEN_NPDepo-CB000141
ALLYL 2,4-HEXADIENOATE
1 spectrum
C9H12O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
152.08372
EI-B; MS
MSBNK-Fac_Eng_Univ_Tokyo-JP009241
ALLYL 2-FUROATE
2 spectra
C8H8O3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
152.04733
EI-B; MS
MSBNK-Fac_Eng_Univ_Tokyo-JP007747
EI-B; MS
MSBNK-Fac_Eng_Univ_Tokyo-JP009047
ALLYL 2-FURYL KETONE
1 spectrum
C8H8O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
136.05243
EI-B; MS
MSBNK-Fac_Eng_Univ_Tokyo-JP002494
ALLYL 2-METHYLBUTYRATE
1 spectrum
C8H14O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
142.09938
EI-B; MS
MSBNK-Fac_Eng_Univ_Tokyo-JP010899
ALLYL 3-CYCLOHEXYLPROPIONATE
1 spectrum
C12H20O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
196.14633
EI-B; MS
MSBNK-Fac_Eng_Univ_Tokyo-JP006489
ALLYL 4-METHYLPENTANOATE
1 spectrum
C9H16O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
156.11504
EI-B; MS
MSBNK-Fac_Eng_Univ_Tokyo-JP006532
ALLYL ACETATE
3 spectra
C5H8O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
100.05243
EI-B; MS
MSBNK-Fac_Eng_Univ_Tokyo-JP002525
EI-B; MS
MSBNK-Fac_Eng_Univ_Tokyo-JP005921
EI-B; MS
MSBNK-Fac_Eng_Univ_Tokyo-JP007065
ALLYL ALCOHOL
4 spectra
C3H6O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
58.04186
EI-B; MS
MSBNK-Fac_Eng_Univ_Tokyo-JP005407
EI-B; MS
MSBNK-Fac_Eng_Univ_Tokyo-JP007106
EI-B; MS
MSBNK-Fac_Eng_Univ_Tokyo-JP007313
EI-B; MS
MSBNK-Fac_Eng_Univ_Tokyo-JP008080
ALLYL ANTHRANILATE
1 spectrum
C10H11NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
177.07898
EI-B; MS
MSBNK-Fac_Eng_Univ_Tokyo-JP005636
ALLYL BENZYL ETHER
1 spectrum
C10H12O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
148.08882
EI-B; MS
MSBNK-Fac_Eng_Univ_Tokyo-JP002365
ALLYL BUTYRATE
1 spectrum
C7H12O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
128.08372
EI-B; MS
MSBNK-Fac_Eng_Univ_Tokyo-JP006493
ALLYL CHLORIDE
1 spectrum
C3H5Cl
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
76.00798
EI-B; MS
MSBNK-Fac_Eng_Univ_Tokyo-JP005284
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