ACCESSION: MSBNK-NAIST-KNA00604
RECORD_TITLE: Acetyl-CoA; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (Created 2009.11.19, 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 NEGATIVE
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 13.801157 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 808.117493
PK$SPLASH: splash10-0a4i-0311200190-ce18aca286792396e4c9
PK$NUM_PEAK: 665
PK$PEAK: m/z int. rel.int.
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107.038103 2919.413574 1
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134.043080 43511.480469 15
134.044546 50523.652344 18
134.045426 23074.638672 8
134.046892 1454880.625000 507
134.049238 46246.089844 16
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134.054223 8316.660156 3
134.057155 3542.481201 1
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//
