MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003322
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003322
RECORD_TITLE: ETHYL 9-OCTADECENOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
CH$NAME: ETHYL 9-OCTADECENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H38O2
CH$EXACT_MASS: 310.28718
CH$SMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC
CH$IUPAC: InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11+
CH$LINK: INCHIKEY
LVGKNOAMLMIIKO-VAWYXSNFSA-N
CH$LINK: COMPTOX
DTXSID00110052
AC$INSTRUMENT: JEOL JMS-01-SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0udi-9310000000-09258099745f0ed4ee7d
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
45 10.8 108
53 30 300
54 99.99 999
55 22.7 227
56 45.8 458
57 1.8 18
58 4.4 44
59 1.51 15
60 13.3 133
65 2.6 26
66 2.5 25
67 4.68 47
68 24.1 241
69 87.4 874
70 26.2 262
71 1.45 15
73 19.5 195
74 11.2 112
77 3 30
79 1.16 12
80 6.7 67
81 39.5 395
82 24.5 245
83 7.18 72
84 41.4 414
85 10.5 105
87 10.2 102
88 9.43 94
89 16.3 163
91 3.7 37
93 7 70
94 0.7 7
95 28.1 281
96 36.5 365
97 40.9 409
98 3.66 37
99 4.8 48
101 65.8 658
102 5.5 55
107 0.47 5
108 4.7 47
109 15.3 153
110 18.5 185
111 2.02 20
112 8.5 85
115 10 100
119 3.7 37
121 0.63 6
123 12.3 123
124 8.1 81
125 10 100
126 0.35 4
128 3.5 35
129 6.2 62
133 2.7 27
134 0.25 3
135 5 50
137 9 90
138 7.7 77
139 0.66 7
141 3.6 36
142 3.5 35
143 7.2 72
147 0.26 3
149 2.6 26
151 6.3 63
152 8.2 82
153 0.45 5
155 8.1 81
157 10.5 105
165 4.2 42
166 0.62 6
169 2.6 26
171 2.8 28
180 9.3 93
185 0.26 3
194 3.8 38
199 3 30
213 4.5 45
220 0.37 4
222 15.8 158
223 3.2 32
236 5.1 51
246 0.26 3
264 37.4 374
265 20 200
266 3 30
284 0.53 5
285 2.1 21
310 12.7 127
311 10.6 106
312 3.5 35
//