MassBank Record: MSBNK-RIKEN_ReSpect-PS005604
ACCESSION: MSBNK-RIKEN_ReSpect-PS005604
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 40
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 182.19
PK$SPLASH: splash10-0006-9500000000-ee09447399dba01d473e
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
76.0 4589.0 66
77.0 9834.0 141
90.0 9587.0 138
91.0 69520.0 999
94.0 3560.0 51
95.0 19679.0 283
107.0 7317.0 105
118.0 8669.0 125
119.0 8621.0 124
122.0 2355.0 34
123.0 14201.0 204
135.0 13338.0 192
136.0 18489.0 266
137.0 2319.0 33
//