MassBank Record: MSBNK-RIKEN_ReSpect-PS028601
ACCESSION: MSBNK-RIKEN_ReSpect-PS028601
RECORD_TITLE: L-Proline, (S)-Pyrrolidine-2-carboxylic acid, Pro, 2-Pyrrolidinecarboxylic acid, Pyrrolidine-2-carboxylic acid, L-alpha-Pyrrolidinecarboxylic acid; 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 SIGMA, P0380.
COMMENT: PRIMe compound in-house ID 286
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$NAME: L-Proline
CH$NAME: (S)-Pyrrolidine-2-carboxylic acid
CH$NAME: Pro
CH$NAME: 2-Pyrrolidinecarboxylic acid
CH$NAME: Pyrrolidine-2-carboxylic acid
CH$NAME: L-alpha-Pyrrolidinecarboxylic acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Proline
CH$FORMULA: C5H9NO2
CH$EXACT_MASS: 115.132
CH$SMILES: C1CC(NC1)C(=O)O
CH$IUPAC: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
CH$LINK: CAS
147-85-3
CH$LINK: KEGG
C00148
CH$LINK: PUBCHEM
CID:145742
CH$LINK: INCHIKEY
ONIBWKKTOPOVIA-UHFFFAOYSA-N
AC$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$FOCUSED_ION: PRECURSOR_M/Z 116.08
PK$SPLASH: splash10-014i-1900000000-d83a55e3ca57ff8b812b
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
70.0 302172.0 173
115.0 266143.0 152
116.0 1745638.0 999
//