MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002659
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002659
RECORD_TITLE: OCTACOSANE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAYASHI A, DEPT. OF CHEMISTRY, FAC. OF SCI. AND TECHNOLOGY, KINKI UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: OCTACOSANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C28H58
CH$EXACT_MASS: 394.45385
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
CH$LINK: INCHIKEY
ZYURHZPYMFLWSH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6058639
AC$INSTRUMENT: SHIMADZU LKB-9000B
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0abc-9200000000-7294b41f42fa63d08323
PK$NUM_PEAK: 171
PK$PEAK: m/z int. rel.int.
41 21 210
42 7.8 78
43 68.4 684
47 0.6 6
51 1.8 18
52 0.6 6
53 0.2 2
54 0.29 3
55 24.2 242
56 16.8 168
57 99.99 999
58 0.45 5
59 3.2 32
60 2.5 25
63 0.1 1
65 0.08 1
67 5.6 56
68 5 50
69 16.9 169
70 1.08 11
71 71.9 719
72 3.8 38
73 1.9 19
75 0.06 1
77 1.5 15
78 2 20
79 2.5 25
80 0.04 0
81 3.8 38
82 7.7 77
83 14.9 149
84 0.59 6
85 47.1 471
86 4 40
87 1.2 12
89 0.07 1
90 1 10
92 0.8 8
93 2.6 26
94 0.03 0
95 5.4 54
96 3.5 35
97 15.1 151
98 0.42 4
99 15 150
100 2.3 23
102 1.3 13
103 0.13 1
104 1.4 14
105 0.3 3
108 2.5 25
109 0.31 3
110 1.4 14
111 6.3 63
112 4.5 45
113 1.12 11
114 1.2 12
115 0.1 1
116 1.5 15
119 0.21 2
120 0.7 7
121 0.5 5
123 2 20
124 0.12 1
125 1.8 18
126 3.5 35
127 8 80
128 0.04 0
129 0.7 7
130 1.3 13
132 1.5 15
134 0.02 0
135 4.2 42
137 1.7 17
141 7.4 74
142 0.14 1
145 2.1 21
147 5.9 59
148 1.8 18
149 1.85 19
150 4.1 41
151 2.2 22
152 2.6 26
153 0.19 2
154 3.2 32
155 2.2 22
156 4.1 41
157 0.03 0
159 0.1 1
163 0.3 3
165 4.4 44
166 0.02 0
168 1.9 19
169 1.5 15
170 1.5 15
175 0.1 1
177 1 10
178 0.4 4
179 1.3 13
180 0.22 2
181 0.9 9
182 1.4 14
183 3.2 32
184 0.1 1
187 4.3 43
188 1.8 18
189 0.1 1
191 0.07 1
192 0.4 4
193 1 10
194 1.5 15
196 0.11 1
197 6 60
198 0.9 9
206 0.2 2
209 0.25 3
210 0.4 4
211 2.2 22
212 1.2 12
217 0.04 0
218 3.7 37
219 1.1 11
221 2.5 25
222 1.4 14
224 1.5 15
225 2.6 26
238 1.4 14
239 0.12 1
240 1.1 11
249 1.8 18
251 1.2 12
252 0.02 0
253 0.8 8
254 0.8 8
255 1.1 11
259 0.17 2
269 0.3 3
270 1.6 16
271 0.3 3
280 0.11 1
282 0.2 2
283 0.6 6
295 1.6 16
309 0.15 2
310 1.2 12
313 1.3 13
314 0.5 5
315 0.09 1
316 1.8 18
317 0.1 1
323 1.2 12
327 0.17 2
329 0.5 5
337 1.3 13
343 0.11 1
352 3.1 31
354 1.3 13
355 4.8 48
372 2.4 24
373 0.49 5
374 1.2 12
375 1.9 19
376 1.3 13
377 0.21 2
378 1.3 13
388 3.1 31
389 5.8 58
390 0.32 3
391 1.1 11
392 5.8 58
394 2.7 27
//