ACCESSION: MSBNK-Antwerp_Univ-METOX_P100401_FB57
RECORD_TITLE: L-Proline standard; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.23
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

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-996
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.222 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 116.0705
MS$FOCUSED_ION: PRECURSOR_M/Z 116.0706
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 522263
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$SPLASH: splash10-00di-9000000000-b7fc3097f3eb4a5d7fb1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0393 C3H5+ 1 41.0386 18.29
  42.0347 C2H4N+ 1 42.0338 21.39
  43.0548 C3H7+ 1 43.0542 13.34
  44.0494 C2H6N+ 1 44.0495 -1.6
  47.0121 CH3O2+ 1 47.0128 -14.36
  51.0231 C4H3+ 1 51.0229 3.69
  53.0386 C4H5+ 1 53.0386 -0.06
  68.0502 C4H6N+ 1 68.0495 10.31
  70.0661 C4H8N+ 1 70.0651 13.37
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  41.0393 3667 70
  42.0347 1619.7 31
  43.0548 8940.2 172
  44.0494 636.2 12
  47.0121 70.2 1
  51.0231 234.5 4
  53.0386 1296.4 25
  68.0502 4656.8 89
  70.0661 51795.8 999
//