ACCESSION: MSBNK-RIKEN-PR100002
RECORD_TITLE: 1-Amino-1-cyclopentanecarboxylic acid; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 1-Amino-1-cyclopentanecarboxylic acid
CH$NAME: acpc
CH$NAME: Cycloleucine
CH$NAME: Cycloleucin
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₆H₁₁NO₂
CH$EXACT_MASS: 129.07898
CH$SMILES: OC(=O)C(N)(C1)CCC1
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$LINK: CHEMSPIDER 2798
CH$LINK: KEGG C03969
CH$LINK: PUBCHEM CID:2901
CH$LINK: INCHIKEY NILQLFBWTXNUOE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5024475

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 130.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-9200000000-66ef4b7f543f8bf1eba4
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  67.0531 3.507 465
  84.0325 0.5769 76
  84.0522 0.4709 62
  84.0776 7.539 999
  95.0468 1.16 154
  129.3730 0.4946 66
  130.0024 0.4655 62
  130.0869 2.959 392
//