ACCESSION: MSBNK-RIKEN-PR100574
RECORD_TITLE: Isobutyryl coenzyme A; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Isobutyryl coenzyme A
CH$NAME: Isobutyryl-CoA
CH$NAME: 2-Methylpropanoyl-CoA
CH$COMPOUND_CLASS: Coenzyme A
CH$FORMULA: C₂₅H₄₂N₇O₁₇P₃S
CH$EXACT_MASS: 837.15707
CH$SMILES: O=C(NCCSC(=O)C(C)C)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC(O1)C(OP(O)(O)=O)C(O)C1n(c2)c(n3)c(c(N)nc3)n2
CH$IUPAC: InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1
CH$LINK: CAS 15621-60-0
CH$LINK: CHEMSPIDER 388410
CH$LINK: KEGG C00630
CH$LINK: PUBCHEM CID:439277
CH$LINK: INCHIKEY AEWHYWSPVRZHCT-NDZSKPAWSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 836.14927
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-1100400090-8f145af0c5b7cd4ac4a4
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  78.9599 8.347 135
  134.0493 4.619 75
  158.9250 7.004 114
  272.9576 4.154 67
  328.0486 2.922 47
  408.0113 12.38 201
  409.1254 5.212 85
  426.0205 7.207 117
  489.0822 7.761 126
  507.1028 3.19 52
  756.1757 5.497 89
  836.1493 61.61 999
//