MassBank Record: MSBNK-Keio_Univ-KO003756
ACCESSION: MSBNK-Keio_Univ-KO003756
RECORD_TITLE: Pyridoxine; LC-ESI-QQ; MS2; CE:40 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 170
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-003r-8900000000-ffea92733494372f905d
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
39.000 34653.5 1
40.900 79208.0 2
42.000 94059.5 2
43.200 143564.5 3
45.100 24752.5 1
53.200 415842.0 9
54.200 113861.5 2
55.300 311881.5 7
56.000 49505.0 1
64.900 2089111.0 45
66.000 990100.0 21
66.900 1103961.5 24
67.800 356436.0 8
69.100 301980.5 6
70.200 14851.5 1
76.900 17430710.5 374
78.000 1816833.5 39
79.200 13074270.5 280
80.000 5044559.5 108
81.100 8366345.0 179
82.300 846535.5 18
83.000 168317.0 4
85.900 19802.0 1
89.000 94059.5 2
90.100 24752.5 1
91.200 905941.5 19
92.200 202970.5 4
93.100 618812.5 13
94.100 4584163.0 98
95.200 2336636.0 50
96.100 3217825.0 69
97.300 148515.0 3
104.000 163366.5 4
105.200 311881.5 7
106.100 11752487.0 252
107.000 1391090.5 30
108.200 816832.5 18
109.300 549505.5 12
115.900 29703.0 1
118.900 29703.0 1
119.900 29703.0 1
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123.200 1965348.5 42
124.100 3851489.0 83
125.900 44554.5 1
132.100 29703.0 1
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149.900 257426.0 6
152.200 1113862.5 24
//