MassBank MassBank Search Contents Download

MassBank Record: MSBNK-RIKEN-PR100154

Isobutyryl coenzyme A; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR100154
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.25
AC$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$FOCUSED_ION: PRECURSOR_M/Z 838.16487
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0119200000-4e679a7c24abcdc11da3
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  105.0771 2.101 28
  136.0718 8.121 109
  159.0689 1.621 22
  229.1188 11.27 152
  261.1516 2.144 29
  312.0765 2.94 40
  323.1171 1.494 20
  331.1919 74.23 999
  393.2154 2.952 40
  417.1769 3.214 43
  428.0737 14.43 194
  451.1440 1.739 23
  451.2027 1.978 27
  838.3192 1.679 23
//

Imprint Feedback
system version 2.2.7

Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium

Responsible: Hannes Bohring

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Projektnummer 441958208.

de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo