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Name
Formula / Structure
ExactMass
ID
ACETYL SALYCYLIC ACID
1 spectrum
C9H8O4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
180.04227
CI-B; MS
MSBNK-Fac_Eng_Univ_Tokyo-JP003149
Acetyl tributyl citrate
6 spectra
C20H34O8
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
402.22540
LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
MSBNK-LCSB-LU052301
LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
MSBNK-LCSB-LU052302
LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
MSBNK-LCSB-LU052303
LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
MSBNK-LCSB-LU052304
LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
MSBNK-LCSB-LU052305
LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
MSBNK-LCSB-LU052306
ACETYL VANILLIN
1 spectrum
C10H10O4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
194.05791
EI-B; MS
MSBNK-Fac_Eng_Univ_Tokyo-JP006384
Acetyl-CoA
7 spectra
C23H38N7O17P3S
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
809.12579
LC-ESI-ITFT; MS2; m/z:134.05; NEG
MSBNK-NAIST-KNA00605
LC-ESI-ITFT; MS2; m/z:405.57; POS
MSBNK-NAIST-KNA00207
LC-ESI-ITFT; MS2; m/z:808.12; NEG
MSBNK-NAIST-KNA00606
LC-ESI-ITFT; MS2; m/z:809.12; NEG
MSBNK-NAIST-KNA00607
LC-ESI-ITFT; MS2; m/z:810.13; POS
MSBNK-NAIST-KNA00208
LC-ESI-ITFT; MS; NEG
MSBNK-NAIST-KNA00604
LC-ESI-ITFT; MS; POS
MSBNK-NAIST-KNA00205
Acetyl-Gln-Leu-amide
2 spectra
C13H24N4O4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
300.17975
LC-ESI-ITTOF; MS2; [M+H]+
MSBNK-MSSJ-MSJ00006
LC-ESI-ITTOF; MS; Positive
MSBNK-MSSJ-MSJ00005
Acetyl-L-Carnitine
3 spectra
C9H17NO4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
203.11580
LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
MSBNK-BGC_Munich-RP025201
LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
MSBNK-BGC_Munich-RP025202
LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
MSBNK-BGC_Munich-RP025203
Acetyl-L-carnitine
7 spectra
C9H17NO4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
203.11575
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 10 V
MSBNK-MSSJ-MSJ00828
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 20 V
MSBNK-MSSJ-MSJ00829
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 30 V
MSBNK-MSSJ-MSJ00830
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V
MSBNK-MSSJ-MSJ00831
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 V
MSBNK-MSSJ-MSJ00832
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
MSBNK-MSSJ-MSJ00833
ESI-QTOF; MS; POSITIVE
MSBNK-MSSJ-MSJ00827
Acetyl-sulfamethoxazole
25 spectra
C12H13N3O4S
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
295.06268
LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+
MSBNK-UFZ-WANA051101AD6CPH
LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
MSBNK-UFZ-WANA051103B085PH
LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
MSBNK-UFZ-WANA051105070APH
LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
MSBNK-UFZ-UF411703
LC-ESI-ITFT; MS2; CE: 35; R=15000; [M-H]-
MSBNK-UFZ-UF411753
LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
MSBNK-UFZ-WANA051111C9CFPH
LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
MSBNK-UFZ-WANA051113D9F1PH
LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
MSBNK-UFZ-UF411701
LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
MSBNK-UFZ-UF411704
LC-ESI-ITFT; MS2; CE: 55; R=15000; [M-H]-
MSBNK-UFZ-UF411751
LC-ESI-ITFT; MS2; CE: 55; R=15000; [M-H]-
MSBNK-UFZ-UF411754
LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
MSBNK-UFZ-WANA0511155BE0PH
LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
MSBNK-UFZ-WANA0511213166PH
LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
MSBNK-UFZ-WANA0511237762PH
LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
MSBNK-UFZ-UF411702
LC-ESI-ITFT; MS2; CE: 80; R=15000; [M-H]-
MSBNK-UFZ-UF411752
LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
MSBNK-UFZ-WANA051125AF82PH
LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
MSBNK-CASMI_2016-SM858902
LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
MSBNK-CASMI_2016-SM858951
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU267201
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU267202
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU267203
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU267204
LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU267205
LC-ESI-QTOF; MS2; CE: Ramp 21.5-32.2 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU267206
ACETYLACETONE
3 spectra
C5H8O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
100.05243
EI-B; MS
MSBNK-Fac_Eng_Univ_Tokyo-JP000328
EI-B; MS
MSBNK-Fac_Eng_Univ_Tokyo-JP002576
EI-B; MS
MSBNK-Fac_Eng_Univ_Tokyo-JP004919
Acetylaconitine
13 spectra
C36H49NO12
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
687.78302
LC-ESI-QTOF; MS2
MSBNK-RIKEN-PR301188
LC-ESI-QTOF; MS2
MSBNK-RIKEN-PR301191
LC-ESI-QTOF; MS2
MSBNK-RIKEN-PR301195
LC-ESI-QTOF; MS2
MSBNK-RIKEN-PR301199
LC-ESI-QTOF; MS2
MSBNK-RIKEN-PR301203
LC-ESI-QTOF; MS2
MSBNK-RIKEN-PR301207
LC-ESI-QTOF; MS2
MSBNK-RIKEN-PR301210
LC-ESI-QTOF; MS2
MSBNK-RIKEN-PR301214
LC-ESI-QTOF; MS2
MSBNK-RIKEN-PR301218
LC-ESI-QTOF; MS2
MSBNK-RIKEN-PR301222
LC-ESI-QTOF; MS2
MSBNK-RIKEN-PR301226
LC-ESI-QTOF; MS2
MSBNK-RIKEN-PR301230
LC-ESI-QTOF; MS2
MSBNK-RIKEN-PR310654
Acetylated camptothecin
1 spectrum
C22H20N2O6
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
408.41000
LC-ESI-QTOF; MS2
MSBNK-RIKEN-PR311100
Acetylcarnitine
1 spectrum
[C9H18NO4]+
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
204.12358
LC-ESI-IT; MS2; m/z: 204.2; [M]+
MSBNK-Metabolon-MT000036
AcetylCarnitine
1 spectrum
C9H17NO4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
203.11575
LC-ESI-QFT; MS2; POSITIVE; generated fron DDA dataset
MSBNK-SMB_Measured-HSA001P0204000
Acetylcholine
17 spectra
[C7H16NO2]+
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
146.11810
LC-ESI-QQ; MS2; CE:10 V; M+
MSBNK-Keio_Univ-KO002178
LC-ESI-QQ; MS2; CE:20 V; M+
MSBNK-Keio_Univ-KO002179
LC-ESI-QQ; MS2; CE:30 V; M+
MSBNK-Keio_Univ-KO002180
LC-ESI-QQ; MS2; CE:40 V; M+
MSBNK-Keio_Univ-KO002181
LC-ESI-QQ; MS2; CE:50 V; M+
MSBNK-Keio_Univ-KO002182
LC-ESI-QTOF; MS2; 10 V
MSBNK-BAFG-CSL231109379
LC-ESI-QTOF; MS2; 20 V
MSBNK-BAFG-CSL231109375
LC-ESI-QTOF; MS2; 30 V
MSBNK-BAFG-CSL231109378
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL231109381
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL231109383
LC-ESI-QTOF; MS2; 50 V
MSBNK-BAFG-CSL231109377
LC-ESI-QTOF; MS2; 60 V
MSBNK-BAFG-CSL231109380
LC-ESI-QTOF; MS2; 70 V
MSBNK-BAFG-CSL231109382
LC-ESI-QTOF; MS2; 80 V
MSBNK-BAFG-CSL231109376
LC-ESI-QTOF; MS2; CE:20 eV; M+
MSBNK-IPB_Halle-PB000347
LC-ESI-QTOF; MS2; CE:30 V; M+
MSBNK-RIKEN-PR100099
LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; M+
MSBNK-RIKEN-PR100098
Acetyldaidzin
14 spectra
C23H22O10
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
458.12131
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 10 V
MSBNK-MSSJ-MSJ00906
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 20 V
MSBNK-MSSJ-MSJ00907
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 30 V
MSBNK-MSSJ-MSJ00908
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 40 V
MSBNK-MSSJ-MSJ00909
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 50 V
MSBNK-MSSJ-MSJ00910
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 V
MSBNK-MSSJ-MSJ00911
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 10 V
MSBNK-MSSJ-MSJ00899
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 20 V
MSBNK-MSSJ-MSJ00900
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 30 V
MSBNK-MSSJ-MSJ00901
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V
MSBNK-MSSJ-MSJ00902
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 V
MSBNK-MSSJ-MSJ00903
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
MSBNK-MSSJ-MSJ00904
ESI-QTOF; MS; NEGATIVE
MSBNK-MSSJ-MSJ00905
ESI-QTOF; MS; POSITIVE
MSBNK-MSSJ-MSJ00898
Acetyldiphyllin
5 spectra
C23H18O8
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
422.39511
LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
MSBNK-RIKEN_NPDepo-NGA01535
LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
MSBNK-RIKEN_NPDepo-NGA01534
LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
MSBNK-RIKEN_NPDepo-NGA01533
LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
MSBNK-RIKEN_NPDepo-NGA01536
LC-ESI-QQQ; MS; [M+H]+
MSBNK-RIKEN_NPDepo-CB000324
Acetylenedicarboxylic acid
4 spectra
C4H2O4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
113.99531
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000186
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000187
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000188
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000189
Acetylenoxolone
5 spectra
C32H48O5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
512.73639
LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
MSBNK-RIKEN_NPDepo-NGA01302
LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
MSBNK-RIKEN_NPDepo-NGA01303
LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
MSBNK-RIKEN_NPDepo-NGA01304
LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
MSBNK-RIKEN_NPDepo-NGA01301
LC-ESI-QQQ; MS; [M+H]+
MSBNK-RIKEN_NPDepo-CB000479
ACETYLEUGENOL
1 spectrum
C12H14O3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
206.09428
EI-B; MS
MSBNK-Fac_Eng_Univ_Tokyo-JP009446
Acetylgenistin
11 spectra
C23H22O11
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
474.11621
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 10 V
MSBNK-MSSJ-MSJ00945
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 20 V
MSBNK-MSSJ-MSJ00946
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 30 V
MSBNK-MSSJ-MSJ00947
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 40 V
MSBNK-MSSJ-MSJ00948
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 50 V
MSBNK-MSSJ-MSJ00949
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 V
MSBNK-MSSJ-MSJ00950
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 10 V
MSBNK-MSSJ-MSJ00941
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 20 V
MSBNK-MSSJ-MSJ00942
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 30 V
MSBNK-MSSJ-MSJ00943
ESI-QTOF; MS; NEGATIVE
MSBNK-MSSJ-MSJ00944
ESI-QTOF; MS; POSITIVE
MSBNK-MSSJ-MSJ00940
Acetylglycitin
14 spectra
C24H24O11
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
488.13187
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 10 V
MSBNK-MSSJ-MSJ02001
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 20 V
MSBNK-MSSJ-MSJ02002
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 30 V
MSBNK-MSSJ-MSJ02003
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 40 V
MSBNK-MSSJ-MSJ02004
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 50 V
MSBNK-MSSJ-MSJ02005
ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 V
MSBNK-MSSJ-MSJ02006
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 10 V
MSBNK-MSSJ-MSJ00994
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 20 V
MSBNK-MSSJ-MSJ00995
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 30 V
MSBNK-MSSJ-MSJ00996
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V
MSBNK-MSSJ-MSJ00997
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 V
MSBNK-MSSJ-MSJ00998
ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
MSBNK-MSSJ-MSJ00999
ESI-QTOF; MS; NEGATIVE
MSBNK-MSSJ-MSJ02000
ESI-QTOF; MS; POSITIVE
MSBNK-MSSJ-MSJ00993
Acetylleucine (isomer of 164)
1 spectrum
C8H15NO3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
173.21201
LC-ESI-QTOF; MS2
MSBNK-RIKEN-PR309412
Acetylleucine (isomer of 165)
1 spectrum
C8H15NO3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
173.21201
LC-ESI-QTOF; MS2
MSBNK-RIKEN-PR309413
Acetylpheneturide
12 spectra
C13H16N2O3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
248.11609
LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 10 V; [M-H]-
MSBNK-MSSJ-MSJ01784
LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 20 V; [M-H]-
MSBNK-MSSJ-MSJ01785
LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 30 V; [M-H]-
MSBNK-MSSJ-MSJ01786
LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 40 V; [M-H]-
MSBNK-MSSJ-MSJ01787
LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 50 V; [M-H]-
MSBNK-MSSJ-MSJ01788
LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 10 V; [M+H]+
MSBNK-MSSJ-MSJ01778
LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 20 V; [M+H]+
MSBNK-MSSJ-MSJ01779
LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 30 V; [M+H]+
MSBNK-MSSJ-MSJ01780
LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 40 V; [M+H]+
MSBNK-MSSJ-MSJ01781
LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 50 V; [M+H]+
MSBNK-MSSJ-MSJ01782
LC-ESI-QQ; MS; ESI; NEGATIVE
MSBNK-MSSJ-MSJ01783
LC-ESI-QQ; MS; ESI; POSITIVE
MSBNK-MSSJ-MSJ01777
AcetylPhenylalanine
1 spectrum
C11H13NO3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
207.22900
LC-ESI-QTOF; MS2
MSBNK-RIKEN-PR309403
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