MassBank Record: MSBNK-Keio_Univ-KO001637
ACCESSION: MSBNK-Keio_Univ-KO001637
RECORD_TITLE: Pyridoxine; LC-ESI-QQ; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 168
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0900000000-486d6a4e5e1a731b7c54
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
79.800 64356.5 2
92.200 797030.5 26
94.000 99010.0 3
94.200 49505.0 2
107.100 821783.0 26
107.900 2945547.5 95
110.100 34653.5 1
120.000 381188.5 12
121.300 2420794.5 78
122.200 15059421.0 486
122.900 59406.0 2
132.100 89109.0 3
135.000 1311882.5 42
136.200 217822.0 7
138.100 6856442.5 221
147.800 277228.0 9
148.400 138614.0 4
150.100 30980229.0 999
152.900 44554.5 1
166.100 7900998.0 255
168.100 6732680.0 217
//