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MassBank Record: MSBNK-RIKEN_ReSpect-PS038503

beta-Methylcrotonyl coenzyme A lithium salt , 3-Methylcrotonyl-CoA, beta-Methylcrotonyl-CoA, trans-3-Methyl-2-butenoyl Coenzyme A, 3-methylbut-2-enoyl-CoA, Dimethylacryloyl-CoA; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS038503
RECORD_TITLE: beta-Methylcrotonyl coenzyme A lithium salt , 3-Methylcrotonyl-CoA, beta-Methylcrotonyl-CoA, trans-3-Methyl-2-butenoyl Coenzyme A, 3-methylbut-2-enoyl-CoA, Dimethylacryloyl-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, M3013.
COMMENT: PRIMe compound in-house ID 385
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$NAME: beta-Methylcrotonyl coenzyme A lithium salt
CH$NAME: 3-Methylcrotonyl-CoA
CH$NAME: beta-Methylcrotonyl-CoA
CH$NAME: trans-3-Methyl-2-butenoyl Coenzyme A
CH$NAME: 3-methylbut-2-enoyl-CoA
CH$NAME: Dimethylacryloyl-CoA
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 CoA
CH$FORMULA: C26H42N7O17P3S
CH$EXACT_MASS: 849.647
CH$SMILES: CC(=CC(=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)C
CH$IUPAC: InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)
CH$LINK: KEGG C03069
CH$LINK: PUBCHEM CID:439869
CH$LINK: INCHIKEY BXIPALATIYNHJN-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 849.34

PK$SPLASH: splash10-0udi-0000000090-db9fab41028246056884
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  849.0 26376.0 341
  850.0 77257.0 999
//

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