MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002666
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002666
RECORD_TITLE: METHYL DOCOSANOATE; 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$NAME: METHYL DOCOSANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C23H46O2
CH$EXACT_MASS: 354.34978
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OC
CH$IUPAC: InChI=1S/C23H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-22H2,1-2H3
CH$LINK: INCHIKEY
QSQLTHHMFHEFIY-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6029206
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$SPLASH: splash10-000i-9623000000-d9723fa66129f73c20c4
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
59 1.8 18
67 2.1 21
68 1.3 13
69 1.05 11
70 2.4 24
71 7.2 72
73 2.4 24
74 8.68 87
75 24.8 248
82 2.1 21
83 13.9 139
84 5.6 56
85 0.62 6
87 99.99 999
88 8.2 82
95 4.4 44
96 2.1 21
97 16.4 164
98 0.76 8
99 2.5 25
101 12.4 124
102 0.14 1
111 9.3 93
112 2.8 28
113 1.6 16
115 0.63 6
116 2.9 29
123 3.4 34
124 1.4 14
125 7 70
126 0.11 1
127 1.5 15
129 21.4 214
130 0.58 6
139 4.8 48
144 7.2 72
163 2 20
165 1.1 11
167 0.29 3
171 5.4 54
172 1.9 19
177 1.6 16
181 0.22 2
185 15.8 158
186 3.9 39
191 1.7 17
193 0.1 1
195 1.7 17
199 26.9 269
200 4.5 45
205 0.14 1
207 2.2 22
214 0.19 2
223 1.3 13
227 5.9 59
228 0.14 1
255 25.8 258
256 0.52 5
269 12.9 129
270 0.27 3
283 3.7 37
284 1.1 11
297 8.5 85
298 0.27 3
313 1.9 19
320 1.2 12
321 0.13 1
323 17.1 171
324 4.1 41
325 12.5 125
326 0.33 3
354 8.42 84
355 21.3 213
356 3.2 32
357 0.3 3
//