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MassBank Record: MSBNK-RIKEN_ReSpect-PS104501

2-Methylpropionic acid, Isopropylformic acid, Isobutyrate, 2-Methylpropanoate, Isobutanoic acid, Isobutyric acid, Dimethylacetic acid, alpha-Methylpropanoic Acid, IBA; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS104501
RECORD_TITLE: 2-Methylpropionic acid, Isopropylformic acid, Isobutyrate, 2-Methylpropanoate, Isobutanoic acid, Isobutyric acid, Dimethylacetic acid, alpha-Methylpropanoic Acid, IBA; 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, I1754.
COMMENT: PRIMe compound in-house ID N0103
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$NAME: 2-Methylpropionic acid
CH$NAME: Isopropylformic acid
CH$NAME: Isobutyrate
CH$NAME: 2-Methylpropanoate
CH$NAME: Isobutanoic acid
CH$NAME: Isobutyric acid
CH$NAME: Dimethylacetic acid
CH$NAME: alpha-Methylpropanoic Acid
CH$NAME: IBA
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Isobutyric acid
CH$FORMULA: C4H8O2
CH$EXACT_MASS: 88.106
CH$SMILES: CC(C)C(=O)O
CH$IUPAC: InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
CH$LINK: CAS 79-31-2
CH$LINK: KEGG C02632
CH$LINK: PUBCHEM CID:6590
CH$LINK: INCHIKEY KQNPFQTWMSNSAP-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 88.08

PK$SPLASH: splash10-01p9-9000000000-5c04208ca28e5afe255c
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  47.0 8712.0 47
  59.0 19734.0 107
  60.0 108941.0 589
  87.0 27946.0 151
  88.0 184640.0 999
//

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