ACCESSION: MSBNK-Antwerp_Univ-METOX_P103402_F638
RECORD_TITLE: PYRIDOXAL; LC-ESI-QTOF; MS2; CE: 10eV; 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 1034

CH$NAME: PYRIDOXAL
CH$NAME: 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₈H₉NO₃
CH$EXACT_MASS: 167.05824
CH$SMILES: CC1=NC=C(CO)C(C=O)=C1O
CH$IUPAC: InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
CH$LINK: CAS 65-22-5
CH$LINK: CHEBI 17310
CH$LINK: KEGG C00250
CH$LINK: PUBCHEM CID:1050
CH$LINK: INCHIKEY RADKZDMFGJYCBB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1021
CH$LINK: COMPTOX DTXSID4046020

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-997
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.214 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 150.0569
MS$FOCUSED_ION: PRECURSOR_M/Z 168.0655
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7537328
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$SPLASH: splash10-0udi-2900000000-f1dc7d264935efa23937
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0391 C3H5+ 1 41.0386 13.66
  42.0338 C2H4N+ 1 42.0338 -1.56
  53.0384 C4H5+ 1 53.0386 -2.49
  65.0383 C5H5+ 1 65.0386 -4.01
  67.0539 C5H7+ 1 67.0542 -5.16
  77.0377 C6H5+ 1 77.0386 -11.5
  78.0346 C5H4N+ 1 78.0338 9.75
  79.0534 C6H7+ 1 79.0542 -10.25
  81.0341 C5H5O+ 1 81.0335 7.28
  93.056 C6H7N+ 2 93.0573 -14.04
  94.0643 C6H8N+ 2 94.0651 -9.22
  106.0636 C4H10O3+ 2 106.0624 10.69
  122.0586 C7H8NO+ 1 122.06 -11.82
  148.0368 C8H6NO2+ 1 148.0393 -16.59
  150.0529 C8H8NO2+ 1 150.055 -13.45
  168.0631 C8H10NO3+ 1 168.0655 -14.36
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  41.0391 3242 5
  42.0338 984.3 1
  53.0384 11771 19
  65.0383 6219.5 10
  67.0539 44241.7 72
  77.0377 7647.4 12
  78.0346 1278.8 2
  79.0534 5786 9
  81.0341 1161 1
  93.056 2219 3
  94.0643 117254.2 191
  106.0636 34801.7 56
  122.0586 83231.4 135
  148.0368 3824.2 6
  150.0529 613203.4 999
  168.0631 26690.5 43
//