ACCESSION: MSBNK-RIKEN_ReSpect-PS032807
RECORD_TITLE: 3,4-Dihydroxybenzoate, Protocatechuic acid, 3,4-Dihydroxybenzoic acid, 4-Carboxy-1,2-dihydroxybenzene, Protocatechuate, Catechol-4-carboxylic 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, P5630.
COMMENT: PRIMe compound in-house ID 328
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$NAME: 3,4-Dihydroxybenzoate
CH$NAME: Protocatechuic acid
CH$NAME: 3,4-Dihydroxybenzoic acid
CH$NAME: 4-Carboxy-1,2-dihydroxybenzene
CH$NAME: Protocatechuate
CH$NAME: Catechol-4-carboxylic Acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Benzoic acid CLASS3 Protocatechuic acid
CH$FORMULA: C₇H₆O₄
CH$EXACT_MASS: 154.121
CH$SMILES: C1=CC(=C(C=C1C(=O)O)O)O
CH$IUPAC: InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
CH$LINK: CAS 99-50-3
CH$LINK: KEGG C00230
CH$LINK: PUBCHEM CID:72
CH$LINK: INCHIKEY YQUVCSBJEUQKSH-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 153.08

PK$SPLASH: splash10-0udi-0900000000-4cb1663983749193836a
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
152.0 26191.0 222
153.0 117981.0 999
//