MassBank Record: KNA00456



 L-(-)-Proline; LC-ESI-ITFT; MS2; m/z:116.07; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00456
RECORD_TITLE: L-(-)-Proline; LC-ESI-ITFT; MS2; m/z:116.07; POS
DATE: 2016.01.19 (2009.11.18, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: L-Proline CH$NAME: 2-Pyrrolidinecarboxylic acid CH$NAME: L-(-)-Proline CH$COMPOUND_CLASS: Natural Product 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: CHEBI 17203 CH$LINK: KEGG C00148 CH$LINK: KNAPSACK C00001388 CH$LINK: NIKKAJI J9.117K CH$LINK: PUBCHEM 3448 CH$LINK: INCHIKEY ONIBWKKTOPOVIA-BYPYZUCNSA-N
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456 AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile) AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.186182 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 69.947968 MS$FOCUSED_ION: PRECURSOR_M/Z 116.07
PK$SPLASH: splash10-014i-9000000000-a8eb419b26655a6a1dab PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 69.947968 497790.562500 999 70.726280 283.518402 1 //