ACCESSION: MSBNK-NAIST-KNA00205
RECORD_TITLE: Acetyl-CoA; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
CH$NAME: Acetyl-CoA
CH$NAME: Acetyl coenzyme A
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C23H38N7O17P3S
CH$EXACT_MASS: 809.12577
CH$SMILES: CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC(O1)C(OP(O)(O)=O)C(O)C1n(c2)c(n3)c(c(N)nc3)n2
CH$IUPAC: InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
CH$LINK: CAS
72-89-9
CH$LINK: CHEBI
15351
CH$LINK: KEGG
C00024
CH$LINK: KNAPSACK
C00007259
CH$LINK: NIKKAJI
J192.549K
CH$LINK: PUBCHEM 3326
CH$LINK: INCHIKEY
ZSLZBFCDCINBPY-ZSJPKINUSA-N
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.640973 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 405.569763
PK$SPLASH: splash10-0ab9-0601910030-0f765c91459dd54c35cc
PK$NUM_PEAK: 1029
PK$PEAK: m/z int. rel.int.
100.110145 2758.586426 1
100.111848 246860.843750 80
100.112794 4332.180664 1
100.113362 3204.813965 1
100.511309 2030.169556 1
100.842929 1898.726196 1
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101.115285 3315.663086 1
101.261596 1691.037231 1
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102.033553 159917.812500 52
102.054776 3187.614746 1
102.091007 73196.351563 24
102.535127 2797.530273 1
102.539441 1719.304565 1
102.941104 1566.050171 1
103.048508 1573.760132 1
103.074990 2080.584473 1
103.086257 2383.645508 1
103.170527 1688.707153 1
103.479210 1967.447388 1
103.769910 1905.423218 1
104.029964 3076.920898 1
105.201176 1700.164917 1
105.303768 1808.936646 1
105.653664 1980.098755 1
106.028606 1771.543091 1
106.493090 1674.384644 1
106.590718 1579.071167 1
106.834542 1573.891235 1
107.069996 14077.362305 5
107.312317 1960.017212 1
107.618909 1720.109741 1
108.888762 1781.401001 1
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109.022593 2687.166016 1
109.521632 4005.731445 1
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109.549565 1980.988403 1
109.871239 1721.079956 1
110.016041 2210.109375 1
110.019746 345161.062500 112
110.021708 2659.709473 1
110.519730 2703.038574 1
110.521485 7547.742188 2
110.576592 1643.669556 1
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111.039040 3202.128906 1
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112.017456 14330.273438 5
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//
