ACCESSION: MSBNK-NAIST-KNA00606
RECORD_TITLE: Acetyl-CoA; LC-ESI-ITFT; MS2; m/z:808.12; 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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 13.811363 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 461.114014
MS$FOCUSED_ION: PRECURSOR_M/Z 808.12

PK$SPLASH: splash10-08i0-0001901200-792cc21e58a619e3b1e1
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  243.187073 5.620463 1
  254.994278 36.138264 3
  261.217468 17.681591 2
  271.076324 460.107758 42
  273.162140 700.285156 64
  288.117523 15.046346 1
  289.369568 21.439861 2
  291.140625 58.739258 5
  305.326965 108.588646 10
  310.241241 18.935255 2
  321.331818 6.763324 1
  323.279083 5.618732 1
  328.222626 1030.046875 95
  339.205872 279.211090 26
  346.153198 30.605442 3
  353.106812 57.486115 5
  357.243835 15.727574 1
  360.308899 14.709743 1
  367.277283 111.210304 10
  371.102783 50.366299 5
  381.178162 1450.131836 134
  383.412537 5.624899 1
  385.234497 126.852165 12
  390.237549 5.626504 1
  399.257385 123.280830 11
  401.198364 34.170616 3
  408.067932 8278.421875 762
  408.704834 17.317282 2
  419.197693 168.153717 15
  426.144714 4646.418945 428
  443.208374 693.858948 64
  450.077759 41.640465 4
  461.114014 10849.874023 999
  461.781189 32.407803 3
  468.171265 20.755863 2
  470.308472 11.868140 1
  479.169373 1654.254395 152
  483.051758 25.296856 2
  488.124878 321.298096 30
  506.106445 310.106262 29
  510.255249 289.333374 27
  516.318665 5.732548 1
  520.157410 42.833771 4
  541.067200 309.753174 29
  554.196289 10.680263 1
  559.249207 20.642570 2
  575.225220 192.382095 18
  590.127869 32.416531 3
  592.971741 5.616791 1
  600.101624 15.161118 1
  618.092651 1173.843506 108
  650.372375 5.615304 1
  655.035339 198.783295 18
  655.641418 7.241155 1
  673.112671 3027.261719 279
  689.115479 42.050591 4
  708.166504 8.853580 1
  710.219299 2215.729492 204
  728.145813 2823.666748 260
  728.776062 22.640007 2
  732.137207 11.997527 1
  748.177368 57.786991 5
  767.744141 6.765780 1
  772.150452 6.757643 1
  790.189636 2690.225098 248
  798.893860 11.433594 1
//