MassBank Record: MSBNK-RIKEN_ReSpect-PS061503
ACCESSION: MSBNK-RIKEN_ReSpect-PS061503
RECORD_TITLE: L-beta-homotryptophan-HCl, (S)-3-Amino-4-(3-indolyl)butyric acid hydrochloride; 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, BL762.
COMMENT: PRIMe compound in-house ID T0137
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$NAME: L-beta-homotryptophan-HCl
CH$NAME: (S)-3-Amino-4-(3-indolyl)butyric acid hydrochloride
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Tryptophan
CH$FORMULA: C12H14N2O2
CH$EXACT_MASS: 218.256
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(CC(=O)O)N
CH$IUPAC: InChI=1S/C12H14N2O2/c13-9(6-12(15)16)5-8-7-14-11-4-2-1-3-10(8)11/h1-4,7,9,14H,5-6,13H2,(H,15,16)
CH$LINK: CAS
192003-01-3
CH$LINK: PUBCHEM
CID:2761550
CH$LINK: INCHIKEY
DUVVFMLAHWNDJD-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 30
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 219.27
PK$SPLASH: splash10-0a4i-2920000000-178e1c6daaae5dee49e5
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
70.0 8095.0 77
87.0 12298.0 117
88.0 38080.0 361
129.0 13515.0 128
131.0 9737.0 92
132.0 30135.0 286
155.0 14086.0 134
156.0 105335.0 999
159.0 9081.0 86
183.0 6940.0 66
184.0 26754.0 254
201.0 12041.0 114
202.0 35071.0 333
219.0 3538.0 34
//