ACCESSION: MSBNK-RIKEN_ReSpect-PS094507
RECORD_TITLE: HMG, Lipoglutaren, alpha-Keto-beta-oxy-beta-methylvalerate, HMGA, Meglutol, beta-Hydroxy-beta-methylglutaric acid, Medroglutaric acid, 3-Hydroxy-3-methylglutarate, 3-Hydroxy-3-methylglutaric Acid, 3-Hydroxy-3-methylpentanedioic acid, Dicrotalic 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, H4392.
COMMENT: PRIMe compound in-house ID N0003
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$NAME: HMG
CH$NAME: Lipoglutaren
CH$NAME: alpha-Keto-beta-oxy-beta-methylvalerate
CH$NAME: HMGA
CH$NAME: Meglutol
CH$NAME: beta-Hydroxy-beta-methylglutaric acid
CH$NAME: Medroglutaric acid
CH$NAME: 3-Hydroxy-3-methylglutarate
CH$NAME: 3-Hydroxy-3-methylglutaric Acid
CH$NAME: 3-Hydroxy-3-methylpentanedioic acid
CH$NAME: Dicrotalic acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Glutamic acid
CH$FORMULA: C₆H₁₀O₅
CH$EXACT_MASS: 162.141
CH$SMILES: CC(CC(=O)O)(CC(=O)O)O
CH$IUPAC: InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
CH$LINK: CAS 503-49-1
CH$LINK: KEGG C03761
CH$LINK: PUBCHEM CID:1662
CH$LINK: INCHIKEY NPOAOTPXWNWTSH-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 161.11

PK$SPLASH: splash10-03di-0900000000-9aacf2357977d8a21b5a
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  99.0 21108.0 98
  160.0 27455.0 128
  161.0 214115.0 999
//