ACCESSION: MSBNK-RIKEN-PR100173
RECORD_TITLE: L-(-)-Proline; 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$NAME: L-Proline
CH$NAME: Pro
CH$NAME: 2-Pyrrolidinecarboxylic acid
CH$NAME: L-alpha-Pyrrolidinecarboxylic acid
CH$NAME: Pyrrolidine-2-carboxylic acid
CH$NAME: (S)-Pyrrolidine-2-carboxylic acid
CH$NAME: L-(-)-Proline
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₅H₉NO₂
CH$EXACT_MASS: 115.06333
CH$SMILES: OC(=O)C([H])(C1)NCC1
CH$IUPAC: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
CH$LINK: CAS 147-85-3
CH$LINK: CHEMSPIDER 128566
CH$LINK: KAPPAVIEW KPC00732
CH$LINK: KEGG C00148
CH$LINK: KNAPSACK C00001388
CH$LINK: PUBCHEM CID:145742
CH$LINK: INCHIKEY ONIBWKKTOPOVIA-BYPYZUCNSA-N
CH$LINK: COMPTOX DTXSID5044021

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$FOCUSED_ION: PRECURSOR_M/Z 116.07113
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-9000000000-495fdbd2f565bd794632
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  68.0523 2.423 13
  70.0686 187.6 999
  116.0711 2.68 14
//