ACCESSION: MSBNK-BAFG-CSL23111013413
RECORD_TITLE: Pyridoxine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0ue9-9000000000-4f02c612c1bf0dfea879
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  37.0074 0.8 92
  38.0146 0.9 104
  39.0225 3.2 371
  41.0384 0.7 81
  42.0338 1.4 162
  50.015 2.6 302
  51.0226 8.6 999
  53.0384 3.3 383
  63.0217 0.7 81
  65.0376 2 232
  67.0416 1 116
  77.0384 6.1 708
  78.0342 1.1 127
  79.0529 0.8 92
  80.0495 7.7 894
  91.0413 0.7 81
  92.0491 0.4 46
  93.0571 0.6 69
  94.0638 1.7 197
  106.0653 1.2 139
//