ACCESSION: MSBNK-RIKEN_ReSpect-PS005605
RECORD_TITLE: L-Tyr, (-)-alpha-Amino-p-hydroxyhydrocinnamic acid, L-2-Amino-3-p-hydroxyphenylpropanoic acid, L-Tyrosine, (S)-2-Amino-3-(4-hydroxyphenyl)propionic acid, 4-Hydroxyphenylalanine; 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 WAKO, 204-03561.
COMMENT: PRIMe compound in-house ID 56
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$NAME: L-Tyr
CH$NAME: (-)-alpha-Amino-p-hydroxyhydrocinnamic acid
CH$NAME: L-2-Amino-3-p-hydroxyphenylpropanoic acid
CH$NAME: L-Tyrosine
CH$NAME: (S)-2-Amino-3-(4-hydroxyphenyl)propionic acid
CH$NAME: 4-Hydroxyphenylalanine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Tyrosine
CH$FORMULA: C₉H₁₁NO₃
CH$EXACT_MASS: 181.191
CH$SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
CH$LINK: CAS 60-18-4
CH$LINK: KEGG C00082
CH$LINK: PUBCHEM CID:6057
CH$LINK: INCHIKEY OUYCCCASQSFEME-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50859040

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 182.19

PK$SPLASH: splash10-0006-9100000000-baa7c1e02516969bb367
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0 11672.0 200
  77.0 13133.0 226
  90.0 16519.0 284
  91.0 58165.0 999
  94.0 2206.0 38
  95.0 7653.0 131
  106.0 2016.0 35
  107.0 7029.0 121
  119.0 5239.0 90
  122.0 3428.0 59
  136.0 2803.0 48
//