ACCESSION: MSBNK-RIKEN_ReSpect-PS061203
RECORD_TITLE: (S)-2-(2-Pyrrolidinyl)acetic acid hydrochloride, L-beta-homoproline-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, BL712.
COMMENT: PRIMe compound in-house ID T0134
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$NAME: (S)-2-(2-Pyrrolidinyl)acetic acid hydrochloride
CH$NAME: L-beta-homoproline-HCl
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Proline
CH$FORMULA: C₆H₁₁NO₂
CH$EXACT_MASS: 129.159
CH$SMILES: C1CC(NC1)CC(=O)O
CH$IUPAC: InChI=1S/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9)
CH$LINK: CAS 53912-85-9
CH$LINK: PUBCHEM CID:2761541
CH$LINK: INCHIKEY ADSALMJPJUKESW-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 130.14

PK$SPLASH: splash10-00di-9000000000-f6bff3ee388de40568d8
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  68.0 13535.0 48
  69.0 48160.0 171
  70.0 281439.0 999
  130.0 13810.0 49
//