MassBank Record: PS001507

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(-)Shikimic acid, 3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid, shikimate, (3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid; LC-ESI-QQ; MS2

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

ACCESSION: PS001507
RECORD_TITLE: (-)Shikimic acid, 3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid, shikimate, (3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic 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, S5375.
COMMENT: PRIMe compound in-house ID 15
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$NAME: (-)Shikimic acid
CH$NAME: 3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid
CH$NAME: shikimate
CH$NAME: (3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Shikimic acid
CH$FORMULA: C7H10O5
CH$EXACT_MASS: 174.152
CH$SMILES: C1C(C(C(C=C1C(=O)O)O)O)O
CH$IUPAC: InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)
CH$LINK: CAS 138-59-0
CH$LINK: KEGG C00493
CH$LINK: PUBCHEM CID:8742
CH$LINK: INCHIKEY JXOHGGNKMLTUBP-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 173.14

PK$SPLASH: splash10-00di-0900000000-b6178c499312eb95287e
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  155.0 8011.0 45
  172.0 19200.0 108
  173.0 177925.0 999
//