MassBank Record: KNA00606



 Acetyl-CoA; LC-ESI-ITFT; MS2; m/z:808.12; NEG 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00606
RECORD_TITLE: Acetyl-CoA; LC-ESI-ITFT; MS2; m/z:808.12; NEG
DATE: 2016.01.19 (2009.11.19, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, 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$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$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 //