ACCESSION: MSBNK-RIKEN-PR100575
RECORD_TITLE: Isobutyryl coenzyme A; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-0a4r-0001900230-c8a8cd4ed715911ab9ee
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  78.9632 2.476 100
  96.9738 0.8798 35
  134.0559 1.477 59
  158.9269 4.758 192
  270.9769 1.281 52
  272.9516 1.984 80
  272.9741 1.433 58
  328.0481 5.354 215
  339.0950 1.19 48
  346.0573 1.22 49
  408.0158 24.82 999
  409.1296 4.968 200
  410.4261 1.18 47
  426.0260 12.9 519
  427.1433 1.1 44
  471.0962 1.347 54
  487.9832 1.263 51
  489.0919 15.5 624
  489.1806 0.9091 37
  507.1071 5.576 224
  510.0907 1.233 50
  701.0891 1.986 80
  701.1203 1.73 70
  738.1725 2.034 82
  756.1838 11.09 446
  756.2874 1.315 53
  818.1687 2.412 97
  836.1493 23.26 936
  838.2060 0.9715 39
//