MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005033
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005033
RECORD_TITLE: 5-OCTYLPYRIDINE-2-CARBOXYLIC ACID; 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$NAME: 5-OCTYLPYRIDINE-2-CARBOXYLIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H21NO2
CH$EXACT_MASS: 235.15723
CH$SMILES: CCCCCCCCc(c1)cnc(C(O)=O)c1
CH$IUPAC: InChI=1S/C14H21NO2/c1-2-3-4-5-6-7-8-12-9-10-13(14(16)17)15-11-12/h9-11H,2-8H2,1H3,(H,16,17)
CH$LINK: INCHIKEY
TVASHDLWKCMJDO-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID80181003
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$SPLASH: splash10-052f-9700000000-a3961bcaf46dc9c10703
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
50 16.1 161
51 26.7 267
52 20 200
53 1.41 14
54 2.3 23
55 27 270
56 5.1 51
57 7.06 71
58 4.2 42
63 7.1 71
64 10 100
65 5.54 55
66 9.1 91
76 2.3 23
77 18.4 184
78 1.73 17
79 21 210
80 9.8 98
91 30.1 301
92 6.14 61
93 99.99 999
94 10.8 108
104 8.7 87
105 1.33 13
106 88.4 884
117 3.5 35
118 5 50
119 4.14 41
120 3.3 33
132 12 120
133 6.1 61
134 0.62 6
135 11.1 111
136 12 120
137 57.4 574
138 0.49 5
146 4.5 45
148 14.2 142
149 5 50
150 8.34 83
151 12.1 121
162 6.7 67
163 7.5 75
164 0.8 8
174 2.1 21
175 3 30
176 3 30
178 0.3 3
179 1 10
190 7 70
191 7.5 75
192 0.9 9
206 5 50
207 2.1 21
217 4 40
234 0.62 6
235 10 100
236 1.1 11
//