MassBank MassBank Search Contents Download

MassBank Record: MSBNK-RIKEN_ReSpect-PS101207

3-Hydroxy-3-methyl Butyric Acid, 3-hydroxy-3-methylbutanoic acid, 3-Hydroxyisovalerate, beta-hydroxy-beta-methylbutyrate, beta-Hydroxyisovaleric Acid; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS101207
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 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$SPLASH: splash10-014i-0900000000-ad3c15e88e010e009d89
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  59.0 10216.0 96
  116.0 18207.0 171
  117.0 106111.0 999
//

Imprint Feedback
system version 2.2.5

Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium

Responsible: Hannes Bohring

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Projektnummer 441958208.

de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo