ACCESSION: MSBNK-Antwerp_Univ-METOX_P103401_EF88
RECORD_TITLE: PYRIDOXAL; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.14
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-992
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.255 min
AC$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 6029486
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$SPLASH: splash10-0udl-9800000000-b29359c8109d413a0613
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0393 C3H5+ 1 41.0386 17.48
  42.0344 C2H4N+ 1 42.0338 13.06
  51.0234 C4H3+ 1 51.0229 9.22
  52.0299 C4H4+ 1 52.0308 -16.55
  53.0392 C4H5+ 1 53.0386 10.92
  56.0507 C3H6N+ 1 56.0495 21.58
  65.0392 C5H5+ 1 65.0386 10.31
  67.0549 C5H7+ 1 67.0542 9.85
  77.0391 C6H5+ 1 77.0386 7.06
  78.0346 C5H4N+ 1 78.0338 10.18
  79.0545 C6H7+ 1 79.0542 3.82
  80.0501 C5H6N+ 1 80.0495 7.91
  81.0341 C5H5O+ 1 81.0335 7.02
  92.05 C6H6N+ 1 92.0495 5.57
  93.0575 C6H7N+ 1 93.0573 2.01
  94.0656 C6H8N+ 1 94.0651 4.68
  104.0494 C7H6N+ 2 104.0495 -0.79
  106.0651 C7H8N+ 2 106.0651 -0.62
  108.0448 C6H6NO+ 1 108.0444 3.89
  122.0598 C7H8NO+ 1 122.06 -1.71
  134.0585 C8H8NO+ 1 134.06 -11.54
  148.0392 C8H6NO2+ 1 148.0393 -0.51
  150.055 C8H8NO2+ 1 150.055 0.3
  168.0635 C8H10NO3+ 1 168.0655 -12.16
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  41.0393 20076.8 79
  42.0344 3782.4 15
  51.0234 1020.9 4
  52.0299 322.7 1
  53.0392 38464.8 153
  56.0507 343.4 1
  65.0392 22072.3 87
  67.0549 109294.6 435
  77.0391 19129.8 76
  78.0346 4060.7 16
  79.0545 12466.6 49
  80.0501 685.8 2
  81.0341 2522.2 10
  92.05 2146.6 8
  93.0575 9800.1 39
  94.0656 187471.6 746
  104.0494 739.5 2
  106.0651 39472.3 157
  108.0448 655.9 2
  122.0598 87948.6 350
  134.0585 363 1
  148.0392 5587.8 22
  150.055 250764.8 999
  168.0635 580.4 2
//