MassBank Record: KNA00207



 Acetyl-CoA; LC-ESI-ITFT; MS2; m/z:405.57; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00207
RECORD_TITLE: Acetyl-CoA; LC-ESI-ITFT; MS2; m/z:405.57; POS
DATE: 2016.01.19 (2009.11.17, 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 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$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$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 //