ACCESSION: MSBNK-RIKEN_ReSpect-PS101202
RECORD_TITLE: 3-Hydroxy-3-methyl Butyric Acid, 3-hydroxy-3-methylbutanoic acid, 3-Hydroxyisovalerate, beta-hydroxy-beta-methylbutyrate, beta-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 Wako, 324-57461.
COMMENT: PRIMe compound in-house ID N0070
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$NAME: 3-Hydroxy-3-methyl Butyric Acid
CH$NAME: 3-hydroxy-3-methylbutanoic acid
CH$NAME: 3-Hydroxyisovalerate
CH$NAME: beta-hydroxy-beta-methylbutyrate
CH$NAME: beta-Hydroxyisovaleric Acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Isovaleric acid
CH$FORMULA: C₅H₁₀O₃
CH$EXACT_MASS: 118.132
CH$SMILES: CC(C)(CC(=O)O)O
CH$IUPAC: InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
CH$LINK: CAS 625-08-1
CH$LINK: PUBCHEM CID:69362
CH$LINK: INCHIKEY AXFYFNCPONWUHW-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 119.1

PK$SPLASH: splash10-0a4i-9000000000-9a0b5f4a6fde51adb42c
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
58.0 79951.0 999
59.0 43053.0 538
//