ACCESSION: MSBNK-RIKEN_ReSpect-PS000404
RECORD_TITLE: Cycloleucine, Cycloleucin, 1-Amino-1-cyclopentanecarboxylic acid, acpc; 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 Aldrich, A48105.
COMMENT: PRIMe compound in-house ID 4
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$NAME: Cycloleucine
CH$NAME: Cycloleucin
CH$NAME: 1-Amino-1-cyclopentanecarboxylic acid
CH$NAME: acpc
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Leucine
CH$FORMULA: C₆H₁₁NO₂
CH$EXACT_MASS: 129.159
CH$SMILES: C1CCC(C1)(C(=O)O)N
CH$IUPAC: InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)
CH$LINK: CAS 52-52-8
CH$LINK: KEGG C03969
CH$LINK: PUBCHEM CID:2901
CH$LINK: INCHIKEY NILQLFBWTXNUOE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5024475

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 130.15

PK$SPLASH: splash10-00lr-9000000000-f0bd0779db8339dddb09
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  40.0 4552.0 78
  41.0 26260.0 449
  42.0 2911.0 50
  67.0 58468.0 999
  82.0 1854.0 32
  83.0 10482.0 179
  84.0 57363.0 980
//