MassBank Record: KNA00607



 Acetyl-CoA; LC-ESI-ITFT; MS2; m/z:809.12; NEG 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00607
RECORD_TITLE: Acetyl-CoA; LC-ESI-ITFT; MS2; m/z:809.12; 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 13.820738 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 461.062073 MS$FOCUSED_ION: PRECURSOR_M/Z 809.12
PK$SPLASH: splash10-08i0-0001901200-5822d8dcaffa017a93eb PK$NUM_PEAK: 94 PK$PEAK: m/z int. rel.int. 255.093018 17.326454 1 261.205994 71.363701 6 262.213165 16.115820 1 270.182587 57.012947 4 271.145386 421.163544 33 273.022095 718.711304 56 274.248810 15.076863 1 279.063110 7.844811 1 288.160828 12.274797 1 289.175751 15.067204 1 290.203644 6.700409 1 291.212646 78.229523 6 292.179871 10.565120 1 305.299744 76.721313 6 310.232849 23.783707 2 321.122742 26.934824 2 328.203156 1236.470581 97 329.179108 66.841339 5 339.313995 301.096375 24 340.296021 27.928814 2 346.184998 29.861427 2 351.087158 21.453400 2 353.097290 58.081829 5 357.394348 52.337593 4 360.155884 8.414543 1 361.251495 9.104330 1 367.222046 106.812798 8 371.091919 52.975197 4 381.227295 1552.031738 122 382.334351 110.680092 9 385.259277 133.804886 10 386.234619 10.106154 1 399.331421 153.028488 12 400.328369 8.416387 1 401.319153 67.075829 5 408.085327 10037.860352 786 409.176636 632.243286 50 419.060303 243.725632 19 420.238403 17.887991 1 426.107666 5208.541016 408 427.145203 330.008331 26 443.297546 656.095825 51 444.274719 92.415962 7 450.228577 52.087040 4 451.185425 10.520571 1 461.062073 12752.443359 999 462.080566 1242.466553 97 468.040588 32.107101 3 479.188660 1616.045288 127 480.233398 155.194092 12 488.040955 432.745667 34 506.100098 383.181732 30 507.159729 7.287248 1 510.115417 372.494019 29 511.269104 33.811729 3 516.336853 17.219637 1 520.232849 15.081508 1 531.854553 6.725531 1 541.230774 342.761169 27 542.164734 26.228676 2 559.056213 30.197201 2 575.133728 183.421783 14 576.255066 26.597340 2 600.283508 31.093891 2 601.324158 11.594429 1 618.097961 1542.574097 121 619.203796 206.288834 16 635.278015 10.581607 1 648.288391 17.516342 1 655.103088 158.453033 12 656.112793 23.282307 2 660.603394 10.516421 1 673.126526 3368.112793 264 674.181458 350.777771 27 677.963684 7.828992 1 689.188416 40.558868 3 692.276306 21.061342 2 707.060364 6.715707 1 710.189514 2199.632813 172 711.145447 316.136597 25 716.122009 19.116058 1 728.102600 2738.408936 215 729.184875 502.462128 39 732.168579 70.105736 5 741.098572 7.855669 1 747.827820 7.849044 1 748.942688 6.718796 1 759.904724 6.720544 1 766.058411 18.266502 1 767.283203 7.848852 1 790.043213 2893.620117 227 791.068787 534.852661 42 799.250305 10.060902 1 800.054626 12.230820 1 //