ACCESSION: MSBNK-NAIST-KNA00208
RECORD_TITLE: Acetyl-CoA; LC-ESI-ITFT; MS2; m/z:810.13; 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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 13.658300 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 428.074158
MS$FOCUSED_ION: PRECURSOR_M/Z 810.13

PK$SPLASH: splash10-0ufr-0005900000-d1356e2f4c02bcc51981
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  232.211426 4.426624 1
  243.208725 40.077343 6
  261.248566 78.647629 12
  264.199219 4.685231 1
  273.262451 24.080652 4
  282.224670 3.813944 1
  285.348022 22.044472 3
  286.376984 3.644193 1
  303.236450 6416.578125 952
  303.855743 9.366581 1
  312.111633 293.752014 44
  323.282898 19.929829 3
  330.108093 258.224609 38
  341.213379 14.812736 2
  383.038635 81.586838 12
  401.126343 1361.535767 202
  410.105652 3376.393799 501
  419.178162 14.776560 2
  428.074158 6730.587402 999
  428.678894 25.312227 4
  437.066223 3.476324 1
  461.414124 5.127959 1
  474.920288 17.102865 3
  479.506165 4.741180 1
  489.996094 8.069841 1
  508.096069 142.960068 21
  512.151489 3.634459 1
  592.190247 140.256317 21
  609.899963 74.259247 11
  620.179871 3.851312 1
  674.991089 52.866749 8
  690.634460 30.447208 5
  691.244202 47.162193 7
  712.167053 6.985209 1
  768.006531 18.569736 3
  792.237488 105.766716 16
  801.053284 4.779022 1
//