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MassBank Record: MSBNK-RIKEN_ReSpect-PS100307

(R)-2-Hydroxy-3-methylbutyric acid, VAD, (R)-2-Hydroxy-3-methylbutanoic acid, D-alpha-Hydroxyisovalerate, D-alpha-Hydroxyisovaleric acid ; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS100307
RECORD_TITLE: (R)-2-Hydroxy-3-methylbutyric acid, VAD, (R)-2-Hydroxy-3-methylbutanoic acid, D-alpha-Hydroxyisovalerate, D-alpha-Hydroxyisovaleric 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 Fluka, 55452.
COMMENT: PRIMe compound in-house ID N0061
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$NAME: (R)-2-Hydroxy-3-methylbutyric acid
CH$NAME: VAD
CH$NAME: (R)-2-Hydroxy-3-methylbutanoic acid
CH$NAME: D-alpha-Hydroxyisovalerate
CH$NAME: D-alpha-Hydroxyisovaleric acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Isovaleric acid
CH$FORMULA: C5H10O3
CH$EXACT_MASS: 118.132
CH$SMILES: CC(C)C(C(=O)O)O
CH$IUPAC: InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
CH$LINK: CAS 17407-56-6
CH$LINK: PUBCHEM CID:5289545
CH$LINK: INCHIKEY NGEWQZIDQIYUNV-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 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 117.1

PK$SPLASH: splash10-014i-0900000000-4ce45bc5eff62e7006c3
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  116.0 15523.0 56
  117.0 279235.0 999
//

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