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MassBank Record: PS061604

(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: PS061604
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 40

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

PK$SPLASH: splash10-001l-2900000000-d1eeeccc7eea1ff8376d
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  55.0 2434.0 49
  79.0 3629.0 73
  90.0 5818.0 118
  91.0 33422.0 677
  103.0 2112.0 43
  104.0 5359.0 109
  105.0 32065.0 649
  107.0 3316.0 67
  118.0 3229.0 65
  119.0 6533.0 132
  131.0 4570.0 93
  132.0 18272.0 370
  133.0 49334.0 999
  134.0 2880.0 58
  135.0 11689.0 237
  136.0 19179.0 388
  179.0 2287.0 46
//

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