ACCESSION: MSBNK-RIKEN_ReSpect-PS065507
RECORD_TITLE: Gallic acid 3,5-dimethyl ether, Syringate, 3,5-Dimethoxy-4-hydroxybenzoic acid, Syringic Acid, 4-Hydroxy-3,5-dimethoxy-benzoic acid, Cedar 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 W chemical, 323-29922 .
COMMENT: PRIMe compound in-house ID S0042
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$NAME: Gallic acid 3,5-dimethyl ether
CH$NAME: Syringate
CH$NAME: 3,5-Dimethoxy-4-hydroxybenzoic acid
CH$NAME: Syringic Acid
CH$NAME: 4-Hydroxy-3,5-dimethoxy-benzoic acid
CH$NAME: Cedar acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Benzoic acid CLASS3 Syringic acid
CH$FORMULA: C₉H₁₀O₅
CH$EXACT_MASS: 198.174
CH$SMILES: COC1=CC(=CC(=C1O)OC)C(=O)O
CH$IUPAC: InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
CH$LINK: CAS 530-57-4
CH$LINK: KEGG C10833
CH$LINK: PUBCHEM CID:10742
CH$LINK: INCHIKEY JMSVCTWVEWCHDZ-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 197.17

PK$SPLASH: splash10-0002-0900000000-48b45495c7756aeca036
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
197.0 102748.0 999
//