MassBank Record: MSBNK-BAFG-CSL23111013407
ACCESSION: MSBNK-BAFG-CSL23111013407
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-6900000000-e8ba0754e344a774d831
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
39.0232 1 15
42.0343 0.7 11
51.0232 2.5 39
53.0384 1.8 28
65.0392 4.3 68
66.0461 1.4 22
67.0416 1.3 20
77.0386 21.3 337
78.0333 2.1 33
79.0543 9.9 156
80.0498 8.3 131
81.0581 5.5 87
82.0652 0.8 12
93.0571 0.8 12
94.0652 5.6 88
95.0733 0.8 12
96.0812 2.5 39
106.0653 9.6 152
107.0739 0.7 11
108.0461 1.6 25
122.0627 1.3 20
123.0679 2 31
124.075 6.4 101
134.0601 63 999
137.049 1 15
152.071 11.5 182
//