ACCESSION: MSBNK-BAFG-CSL23111013410
RECORD_TITLE: Pyridoxine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0fc0-9000000000-a3ee033eea0867e560aa
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  37.0071 0.5 28
  39.0226 2.5 140
  41.0384 0.6 33
  42.034 1.3 72
  50.0139 1.4 78
  51.0225 8.2 460
  53.0012 0.4 22
  53.0381 2.9 162
  54.0333 0.5 28
  63.0214 0.5 28
  65.038 3.3 185
  66.0466 1.6 89
  67.0415 1.5 84
  67.0524 0.5 28
  77.0381 17.8 999
  78.0321 1.6 89
  79.0534 2 112
  80.0491 14.7 825
  81.0568 1.8 101
  91.0416 0.9 50
  92.0481 0.7 39
  93.0561 1 56
  94.0647 5.2 291
  106.0655 3.5 196
  108.0433 1 56
  122.0587 0.6 33
  134.0596 1.1 61
//