ACCESSION: MSBNK-Antwerp_Univ-METOX_P102701_EF88
RECORD_TITLE: TRANS-4-HYDROXY-L-PROLINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.10
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 1027

CH$NAME: TRANS-4-HYDROXY-L-PROLINE
CH$NAME: Hydroxyproline
CH$NAME: (2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₅H₉NO₃
CH$EXACT_MASS: 131.0582
CH$SMILES: O[C@H]1CN[C@@H](C1)C(O)=O
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-998
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.220 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 132.0653
MS$FOCUSED_ION: PRECURSOR_M/Z 132.0655
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 787236
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$SPLASH: splash10-014r-9000000000-47857d2fe3ef26594204
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0225 C4H3+ 1 51.0229 -8.6
  56.0506 C3H6N+ 1 56.0495 20.37
  57.0579 C3H7N+ 1 57.0573 9.66
  58.0663 C3H8N+ 1 58.0651 19.62
  66.0317 CH6O3+ 1 66.0311 7.74
  67.0389 CH7O3+ 1 67.039 -1.21
  68.0504 C4H6N+ 1 68.0495 13.67
  86.0606 C4H8NO+ 1 86.06 6.45
  132.0672 C5H10NO3+ 1 132.0655 12.52
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  51.0225 62.9 1
  56.0506 110.8 2
  57.0579 59 1
  58.0663 9778.3 192
  66.0317 112.7 2
  67.0389 140.1 2
  68.0504 50670.1 999
  86.0606 33296 656
  132.0672 1607.7 31
//