ACCESSION: MSBNK-Antwerp_Univ-METOX_P100401_EF88
RECORD_TITLE: L-Proline standard; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.13
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1004

CH$NAME: L-Proline standard
CH$NAME: Proline
CH$NAME: (2S)-pyrrolidine-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₅H₉NO₂
CH$EXACT_MASS: 115.0633
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
CH$LINK: COMPTOX DTXSID5044021

AC$INSTRUMENT: Agilent 6530 QTOF
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-997
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.187 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 116.0709
MS$FOCUSED_ION: PRECURSOR_M/Z 116.0706
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2151714
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0

PK$SPLASH: splash10-00di-9000000000-b0dbe01e534e70e6af4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0392 C3H5+ 1 41.0386 15.42
  43.055 C3H7+ 1 43.0542 17.22
  53.0384 C4H5+ 1 53.0386 -3.27
  68.0487 C4H6N+ 1 68.0495 -10.76
  70.0649 C4H8N+ 1 70.0651 -3.53
  116.0685 C5H10NO2+ 1 116.0706 -18.54
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  41.0392 1427.7 5
  43.055 9842.9 36
  53.0384 529.2 1
  68.0487 4813.3 17
  70.0649 272324.5 999
  116.0685 2789.7 10
//