MassBank Record: RP001702



 L-Proline; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP001702
RECORD_TITLE: L-Proline; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.20
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 17

CH$NAME: L-Proline CH$NAME: (2S)-pyrrolidine-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C5H9NO2 CH$EXACT_MASS: 115.06333 CH$SMILES: C1C[C@H](NC1)C(=O)O CH$IUPAC: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 CH$LINK: CAS 147-85-3 CH$LINK: CHEBI 60039 CH$LINK: KEGG C00148 CH$LINK: PUBCHEM CID:145742 CH$LINK: INCHIKEY ONIBWKKTOPOVIA-BYPYZUCNSA-N CH$LINK: CHEMSPIDER 128566
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 0.617 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 70.0645 MS$FOCUSED_ION: PRECURSOR_M/Z 116.0706 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-00di-9000000000-d43f4b810b92d3120b2e PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 68.0494 3756 4 70.0645 769338 999 116.0704 4420 5 //