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MassBank Record: MSBNK-RIKEN_ReSpect-PS026011

Isobutyryl coenzyme A (C4:0) lithium salt, Isobutyryl-CoA, 2-Methylpropanoyl-CoA; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS026011
RECORD_TITLE: Isobutyryl coenzyme A (C4:0) lithium salt, Isobutyryl-CoA, 2-Methylpropanoyl-CoA; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, I0383.
COMMENT: PRIMe compound in-house ID 260
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Isobutyryl coenzyme A (C4:0) lithium salt
CH$NAME: Isobutyryl-CoA
CH$NAME: 2-Methylpropanoyl-CoA
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 CoA
CH$FORMULA: C25H42N7O17P3S
CH$EXACT_MASS: 837.636
CH$SMILES: CC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O
CH$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)
CH$LINK: CAS 15621-60-0
CH$LINK: KEGG C00630
CH$LINK: PUBCHEM CID:439277
CH$LINK: INCHIKEY AEWHYWSPVRZHCT-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 836.74

PK$SPLASH: splash10-052r-0000300290-940315ee3580ee3ab562
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  159.0 2418.0 59
  407.0 4325.0 106
  408.0 15500.0 381
  425.0 3869.0 95
  426.0 4288.0 105
  489.0 5880.0 145
  756.0 12515.0 308
  757.0 11203.0 275
  835.0 15257.0 375
  836.0 40634.0 999
  837.0 17044.0 419
  838.0 5052.0 124
//

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