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MassBank Record: PS005405

L-(-)-Phenylalanine, L-2-Amino-3-phenylpropionic acid, (S)-alpha-Amino-benzenepropanoic acid, (S)-a-Aminohydrocinnamic acid, L-Phe; LC-ESI-QQ; MS2

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

ACCESSION: PS005405
RECORD_TITLE: L-(-)-Phenylalanine, L-2-Amino-3-phenylpropionic acid, (S)-alpha-Amino-benzenepropanoic acid, (S)-a-Aminohydrocinnamic acid, L-Phe; 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, 163-01301.
COMMENT: PRIMe compound in-house ID 54
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$NAME: L-(-)-Phenylalanine
CH$NAME: L-2-Amino-3-phenylpropionic acid
CH$NAME: (S)-alpha-Amino-benzenepropanoic acid
CH$NAME: (S)-a-Aminohydrocinnamic acid
CH$NAME: L-Phe
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Phenylalanine
CH$FORMULA: C9H11NO2
CH$EXACT_MASS: 165.192
CH$SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
CH$IUPAC: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
CH$LINK: CAS 63-91-2
CH$LINK: KEGG C00079
CH$LINK: PUBCHEM CID:6140
CH$LINK: INCHIKEY COLNVLDHVKWLRT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9023463

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 166.17

PK$SPLASH: splash10-0ufr-7900000000-6f14a1b3e0334da42e5e
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  51.0 1685.0 37
  65.0 2623.0 57
  76.0 5157.0 112
  77.0 34596.0 753
  79.0 6614.0 144
  90.0 2853.0 62
  91.0 6329.0 138
  102.0 11962.0 260
  103.0 45919.0 999
  119.0 6350.0 138
  120.0 11828.0 257
//

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