MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005014
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005014
RECORD_TITLE: 5-BUTYL-2-CARBOXYPYRIDINE 1-OXIDE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA
CH$NAME: 5-BUTYL-2-CARBOXYPYRIDINE 1-OXIDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H13NO3
CH$EXACT_MASS: 195.08954
CH$SMILES: CCCCc(c1)c[n+1]([O-1])c(c1)C(O)=O
CH$IUPAC: InChI=1S/C10H13NO3/c1-2-3-4-8-5-6-9(10(12)13)11(14)7-8/h5-7H,2-4H2,1H3,(H,12,13)
CH$LINK: INCHIKEY
IXZMLXUNSSYGAJ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID40342774
AC$INSTRUMENT: MX-1303
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 50 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-001r-2900000000-7d5cfccb65666967ab7e
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
50 1.1 11
51 1.5 15
52 2 20
64 0.1 1
65 4.5 45
66 1 10
77 4.8 48
78 0.3 3
79 5 50
80 2.2 22
81 1.5 15
91 0.95 10
92 26 260
93 6.1 61
104 3.2 32
105 0.25 3
106 4 40
107 1 10
108 6.5 65
109 1.7 17
110 1.5 15
115 1 10
116 1 10
117 0.2 2
118 3.5 35
119 6.8 68
120 1 10
122 0.2 2
123 1.5 15
132 2.5 25
133 2.5 25
134 99.99 999
135 58.4 584
136 6 60
150 3 30
151 7.84 78
152 6 60
179 1.8 18
194 2 20
195 2.76 28
196 3 30
//