ACCESSION: MSBNK-Antwerp_Univ-METOX_P103401_FB57
RECORD_TITLE: PYRIDOXAL; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.253 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 150.057
MS$FOCUSED_ION: PRECURSOR_M/Z 168.0655
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2819009
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$SPLASH: splash10-00kf-9000000000-145926a9a0e27e0d397e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0392 C3H5+ 1 41.0386 15.25
  42.0346 C2H4N+ 1 42.0338 17.68
  43.0184 C2H3O+ 1 43.0178 12.22
  50.0144 C4H2+ 1 50.0151 -14.36
  51.0233 C4H3+ 1 51.0229 8.01
  53.0389 C4H5+ 1 53.0386 5.76
  55.0176 C3H3O+ 1 55.0178 -4.71
  55.0543 C4H7+ 1 55.0542 0.98
  56.0491 C3H6N+ 1 56.0495 -6.9
  63.0222 C5H3+ 1 63.0229 -11.87
  64.0304 C5H4+ 1 64.0308 -5.08
  65.0386 C5H5+ 1 65.0386 0.34
  67.0542 C5H7+ 1 67.0542 0.15
  75.0217 C6H3+ 1 75.0229 -16.77
  77.0384 C6H5+ 1 77.0386 -2.2
  78.0338 C5H4N+ 1 78.0338 0.18
  79.0532 C6H7+ 1 79.0542 -12.85
  80.0484 C5H6N+ 2 80.0495 -13.65
  81.0344 C5H5O+ 1 81.0335 11.82
  82.0625 C2H10O3+ 1 82.0624 0.91
  92.048 C3H8O3+ 2 92.0468 13.52
  93.0567 C6H7N+ 2 93.0573 -6.8
  94.0646 C6H8N+ 2 94.0651 -5.1
  96.0441 C5H6NO+ 1 96.0444 -2.56
  104.0457 C4H8O3+ 1 104.0468 -10.66
  106.0637 C4H10O3+ 2 106.0624 12.1
  107.0363 C6H5NO+ 1 107.0366 -2.17
  108.0422 C6H6NO+ 1 108.0444 -20.2
  110.0573 C6H8NO+ 1 110.06 -24.69
  120.047 C7H6NO+ 1 120.0444 21.38
  122.0591 C7H8NO+ 1 122.06 -7.97
  148.0378 C8H6NO2+ 1 148.0393 -9.9
  150.0536 C8H8NO2+ 1 150.055 -8.97
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  41.0392 74197.9 999
  42.0346 7228.5 97
  43.0184 613.4 8
  50.0144 313.8 4
  51.0233 11934.6 160
  53.0389 51342.1 691
  55.0176 543.4 7
  55.0543 223.6 3
  56.0491 612.2 8
  63.0222 709.9 9
  64.0304 201.5 2
  65.0386 42468.9 571
  67.0542 66503.7 895
  75.0217 350.2 4
  77.0384 32206.3 433
  78.0338 5710.6 76
  79.0532 4740.2 63
  80.0484 829.4 11
  81.0344 1407.6 18
  82.0625 337.3 4
  92.048 3110.9 41
  93.0567 14544.9 195
  94.0646 49054 660
  96.0441 165.3 2
  104.0457 259.8 3
  106.0637 2590.1 34
  107.0363 159.5 2
  108.0422 670.8 9
  110.0573 157.2 2
  120.047 652.4 8
  122.0591 7266.7 97
  148.0378 989 13
  150.0536 1614.6 21
//