ACCESSION: MSBNK-RIKEN_ReSpect-PS097307
RECORD_TITLE: 2-Hydroxy-3-(4-hydroxyphenyl)propanoate, 4-Hydroxyphenyllactate, DL-p-Hydroxyphenyllactic acid, p-Hydroxyphenyllactate, 3-(4-Hydroxyphenyl)-2-hydroxypropanoic acid, HPLA; 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, H3253.
COMMENT: PRIMe compound in-house ID N0031
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$NAME: 2-Hydroxy-3-(4-hydroxyphenyl)propanoate
CH$NAME: 4-Hydroxyphenyllactate
CH$NAME: DL-p-Hydroxyphenyllactic acid
CH$NAME: p-Hydroxyphenyllactate
CH$NAME: 3-(4-Hydroxyphenyl)-2-hydroxypropanoic acid
CH$NAME: HPLA
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Other CLASS3 BAIB
CH$FORMULA: C₉H₁₀O₄
CH$EXACT_MASS: 182.175
CH$SMILES: C1=CC(=CC=C1CC(C(=O)O)O)O
CH$IUPAC: InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)
CH$LINK: CAS 306-23-0
CH$LINK: KEGG C03672
CH$LINK: PUBCHEM CID:9378
CH$LINK: INCHIKEY JVGVDSSUAVXRDY-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 181.16

PK$SPLASH: splash10-001i-0900000000-9611d1858bfdb95a7e48
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
180.0 32480.0 85
181.0 379878.0 999
//