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MassBank Record: MSBNK-RIKEN_ReSpect-PS061601

(S)-3-Amino-4-(4-hydroxyphenyl)butyric acid hydrochloride, L-beta-homotyrosine-HCl; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PS061601
RECORD_TITLE: (S)-3-Amino-4-(4-hydroxyphenyl)butyric acid hydrochloride, L-beta-homotyrosine-HCl; 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 Peptech, BL782.
COMMENT: PRIMe compound in-house ID T0138
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$NAME: (S)-3-Amino-4-(4-hydroxyphenyl)butyric acid hydrochloride
CH$NAME: L-beta-homotyrosine-HCl
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Tyrosine
CH$FORMULA: C10H13NO3
CH$EXACT_MASS: 195.218
CH$SMILES: C1=CC(=CC=C1CC(CC(=O)O)N)O
CH$IUPAC: InChI=1S/C10H13NO3/c11-8(6-10(13)14)5-7-1-3-9(12)4-2-7/h1-4,8,12H,5-6,11H2,(H,13,14)
CH$LINK: CAS 141899-12-9
CH$LINK: PUBCHEM CID:2761554
CH$LINK: INCHIKEY VUNPIAMEJXBAFP-UHFFFAOYSA-N

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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 196.24

PK$SPLASH: splash10-0002-0900000000-22e82caf59c0f0d6ec55
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  179.0 186386.0 143
  195.0 148865.0 114
  196.0 1300249.0 999
//

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