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MassBank Record: MSBNK-RIKEN_ReSpect-PS095401

Isopropylacetic acid, 3-Methylbutanoic acid, Isovalerate, Delphinic acid, 3-Methylbutyric acid, Isovaleric Acid, 3-Methylbutyrate, Isovaieric acid, Isovalerianic acid, iso-Pentanoic acid, beta-Methylbutyric acid; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS095401
RECORD_TITLE: Isopropylacetic acid, 3-Methylbutanoic acid, Isovalerate, Delphinic acid, 3-Methylbutyric acid, Isovaleric Acid, 3-Methylbutyrate, Isovaieric acid, Isovalerianic acid, iso-Pentanoic acid, beta-Methylbutyric acid; 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, 129542.
COMMENT: PRIMe compound in-house ID N0012
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$NAME: Isopropylacetic acid
CH$NAME: 3-Methylbutanoic acid
CH$NAME: Isovalerate
CH$NAME: Delphinic acid
CH$NAME: 3-Methylbutyric acid
CH$NAME: Isovaleric Acid
CH$NAME: 3-Methylbutyrate
CH$NAME: Isovaieric acid
CH$NAME: Isovalerianic acid
CH$NAME: iso-Pentanoic acid
CH$NAME: beta-Methylbutyric acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Isovaleric acid
CH$FORMULA: C5H10O2
CH$EXACT_MASS: 102.133
CH$SMILES: CC(C)CC(=O)O
CH$IUPAC: InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
CH$LINK: CAS 503-74-2
CH$LINK: KEGG C08262
CH$LINK: PUBCHEM CID:10430
CH$LINK: INCHIKEY GWYFCOCPABKNJV-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 102.09

PK$SPLASH: splash10-03di-9000000000-ebfa7cc4b44af09efe65
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  59.0 5832.0 41
  60.0 141337.0 999
  61.0 6204.0 44
  102.0 11934.0 84
//

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