MassBank Record: KO001640

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Pyridoxine; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001640
RECORD_TITLE: Pyridoxine; LC-ESI-QQ; MS2; CE:50 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P053

CH$NAME: Pyridoxine
CH$NAME: Pyridoxol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H11NO3
CH$EXACT_MASS: 169.0738900000000057843863032758235931396484375
CH$SMILES: OCc(c1)c(CO)c(O)c(C)n1
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$LINK: CHEBI 16709
CH$LINK: COMPTOX DTXSID4023541
CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N
CH$LINK: KEGG C00314
CH$LINK: NIKKAJI J2.356F
CH$LINK: PUBCHEM SID:3608

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 168
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a6r-7900000000-6711954ee96f08344434
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  39.800 29703.0 37
  45.700 9901.0 12
  51.000 59406.0 75
  65.000 138614.0 175
  66.900 24752.5 31
  77.900 49505.0 62
  79.300 792080.0 999
  80.300 143564.5 181
  92.000 74257.5 94
  92.400 19802.0 25
  93.300 24752.5 31
  93.900 54455.5 69
  106.200 163366.5 206
  107.200 559406.5 706
  107.800 519802.5 656
  121.300 346535.0 437
  121.900 202970.5 256
//