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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)

ACCESSION: KNA00607
RECORD_TITLE: Acetyl-CoA; LC-ESI-ITFT; MS2; m/z:809.12; 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 13.820738 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
//

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