ACCESSION: MSBNK-RIKEN_ReSpect-PS098308
RECORD_TITLE: leucic acid, 2-Hydroxyisocaproic acid, alpha-hydroxyisocaproic acid , 2-Hydroxyisocaproate, 2-Hydroxy-4-methylvaleric 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 Aldrich, 219819.
COMMENT: PRIMe compound in-house ID N0041
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$NAME: leucic acid
CH$NAME: 2-Hydroxyisocaproic acid
CH$NAME: alpha-hydroxyisocaproic acid
CH$NAME: 2-Hydroxyisocaproate
CH$NAME: 2-Hydroxy-4-methylvaleric acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Leucic acid
CH$FORMULA: C₆H₁₂O₃
CH$EXACT_MASS: 132.159
CH$SMILES: CC(C)CC(C(=O)O)O
CH$IUPAC: InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)
CH$LINK: CAS 498-36-2
CH$LINK: KEGG C03264
CH$LINK: PUBCHEM CID:439960
CH$LINK: INCHIKEY LVRFTAZAXQPQHI-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 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 131.11

PK$SPLASH: splash10-0019-9500000000-26af8ae4dfba0fc7f7b3
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  45.0 4260.0 71
  84.0 2354.0 39
  85.0 59907.0 999
  130.0 6527.0 109
  131.0 31578.0 527
//