ACCESSION: MSBNK-BAFG-CSL23111013402
RECORD_TITLE: Pyridoxine; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Pyridoxine
CH$COMPOUND_CLASS:
CH$FORMULA: C₈H₁₁NO₃
CH$EXACT_MASS: 169.0739
CH$SMILES: OC1=C(C)N=CC(CO)=C1CO
CH$IUPAC: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
CH$LINK: CAS 65-23-6
CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.11 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 170.0812
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-001i-7900000000-f205d3c0c17cee4ea29b
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  39.0232 0.8 11
  51.023 1.8 26
  53.0382 1.7 24
  65.0388 3.7 54
  66.0467 1.9 27
  67.0422 1.3 19
  67.052 0.9 13
  77.0385 27.6 405
  78.0334 2.4 35
  79.0542 13.4 196
  80.0494 8.3 121
  81.0572 7.7 113
  93.0574 1 14
  94.0649 6.7 98
  95.0714 1.1 16
  96.0817 2.8 41
  106.0652 13 190
  107.0731 1 14
  108.0435 1.4 20
  122.0598 1.2 17
  123.066 3.1 45
  124.0771 5.2 76
  134.0599 68 999
  137.051 1.1 16
  152.0713 2 29
//