ACCESSION: MSBNK-Antwerp_Univ-METOX_P100201_F638
RECORD_TITLE: Hydroxy-L-Proline Standard; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.04
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 1002

CH$NAME: Hydroxy-L-Proline Standard
CH$NAME: Hydroxyproline
CH$NAME: (2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₅H₉NO₃
CH$EXACT_MASS: 131.05824
CH$SMILES: C1[C@H](CN[C@@H]1C(=O)O)O
CH$IUPAC: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
CH$LINK: CAS 51-35-4
CH$LINK: CHEBI 58375
CH$LINK: KEGG C01157
CH$LINK: PUBCHEM CID:5810
CH$LINK: INCHIKEY PMMYEEVYMWASQN-DMTCNVIQSA-N
CH$LINK: CHEMSPIDER 5605
CH$LINK: COMPTOX DTXSID10883225

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.215 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 132.0655
MS$FOCUSED_ION: PRECURSOR_M/Z 132.0655
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 805499
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$SPLASH: splash10-00kr-9200000000-9a9142f642b2c3c818a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0395 C3H5+ 1 41.0386 22.28
  68.0505 C4H6N+ 1 68.0495 15.73
  86.0606 C4H8NO+ 1 86.06 6.17
  96.0432 C5H6NO+ 1 96.0444 -12.42
  114.054 C5H8NO2+ 1 114.055 -8.64
  132.0654 C5H10NO3+ 1 132.0655 -0.76
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  41.0395 5498.7 111
  68.0505 30326.4 612
  86.0606 49473.3 999
  96.0432 142.2 2
  114.054 900.4 18
  132.0654 21514.2 434
//