ACCESSION: UF015560
RECORD_TITLE: Proline; APCI-ITFT; MS2; CE: 90; R=60000; [M-H]-;  direct infusion
DATE: 2012.05.29
AUTHORS: Gallampois C, Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: http://massbank.normandata.eu/MassBank/license.html
COPYRIGHT: Copyright (C) 2012
COMMENT: CONFIDENCE standard compound
COMMENT: WANA Internal ID 452
CH$NAME: Proline
CH$NAME: Unknown
CH$NAME:  2-pyrrolidinecarboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C5H9NO2
CH$EXACT_MASS: 115.0633
CH$SMILES: C1CC(NC1)C(=O)O
CH$IUPAC: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
CH$LINK: CAS 25191-13-3
CH$LINK: CHEBI CHEBI
CH$LINK: KEGG C16435
CH$LINK: PUBCHEM CID:614
CH$LINK: INCHIKEY ONIBWKKTOPOVIA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 594
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 1.5 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 126.90575
MS$FOCUSED_ION: PRECURSOR_M/Z 114.05605
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  114.0566 16760.3 999
