ACCESSION: MSBNK-BAFG-CSL23111013412
RECORD_TITLE: Pyridoxine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0059-9200000000-484e5595891be25d2aac
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  38.0158 0.4 12
  39.023 1.7 54
  41.0388 0.5 15
  42.034 0.8 25
  50.015 0.7 22
  51.023 4.9 155
  53.0017 0.6 19
  53.0389 2.2 69
  54.034 0.4 12
  65.0384 5.1 162
  66.0471 2.1 66
  67.042 1.6 50
  67.0521 0.8 25
  77.0386 31.4 999
  78.0342 2 63
  79.0547 7 222
  80.0497 14.7 467
  81.0577 4.9 155
  82.0657 0.4 12
  91.0411 1.1 34
  92.0494 0.6 19
  93.0574 1 31
  94.065 7.6 241
  95.0738 0.4 12
  96.0806 0.9 28
  106.0656 7.5 238
  107.0738 1.2 38
  108.0443 1.8 57
  122.0585 0.9 28
  123.0716 0.7 22
  124.0773 0.8 25
  134.0601 12.6 400
//