MassBank Record: MSBNK-Keio_Univ-KO001640
ACCESSION: MSBNK-Keio_Univ-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$EXACT_MASS: 169.07389
CH$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: KEGG
C00314
CH$LINK: NIKKAJI
J2.356F
CH$LINK: PUBCHEM
SID:3608
CH$LINK: INCHIKEY
LXNHXLLTXMVWPM-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4023541
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
//