ACCESSION: MSBNK-NAIST-KNA00207
RECORD_TITLE: Acetyl-CoA; LC-ESI-ITFT; MS2; m/z:405.57; 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 13.649622 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 428.066925
MS$FOCUSED_ION: PRECURSOR_M/Z 405.57

PK$SPLASH: splash10-0fb9-0035910000-e3568e7b4145d66a2ecf
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  120.041351 21.795736 1
  131.920563 33.072868 2
  136.068619 850.647095 45
  141.105072 37.013714 2
  159.070847 681.617065 36
  174.095428 68.198257 4
  187.361633 11.405609 1
  191.249146 23.941917 1
  201.050232 8160.039063 431
  202.177460 29.776043 2
  208.951324 9.737120 1
  232.052460 19.263794 1
  243.193237 59.926090 3
  261.108612 62.826481 3
  264.104492 20.446939 1
  282.103058 19.383371 1
  285.291199 47.342590 3
  292.068298 18.458710 1
  303.262909 4188.542969 221
  312.151672 509.901062 27
  323.330444 93.508476 5
  330.158020 149.897385 8
  341.224731 276.240875 15
  359.156036 25.317711 1
  366.710968 14.165358 1
  367.396606 11.853289 1
  375.699738 140.284027 7
  376.541931 10.338207 1
  382.503204 530.907227 28
  383.202179 1895.259399 100
  384.672089 2407.363281 127
  386.298248 10.287493 1
  387.053741 18.930216 1
  396.679962 1876.390991 99
  397.878754 16.412140 1
  410.101837 368.581177 19
  428.066925 18914.101563 999
  429.056976 53.033230 3
  437.170502 10.484233 1
  469.909271 25.859386 1
  474.902130 25.920628 1
  479.307281 56.196831 3
  490.227814 32.014542 2
  508.038483 3571.948730 189
  509.362610 12.488434 1
  556.203796 15.936340 1
  573.940247 17.760372 1
  592.182739 285.596649 15
  633.061462 31.222155 2
  657.146790 23.175608 1
  675.097900 146.387695 8
  691.037354 53.416553 3
  768.147400 14.061481 1
//