MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001762
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001762
RECORD_TITLE: 1,2-BENZENEDICARBOXYLIC ACID METHYL OCTYLESTER; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA
CH$NAME: 1,2-BENZENEDICARBOXYLIC ACID METHYL OCTYLESTER
CH$NAME: METHYLOCTYL PHTHALATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H24O4
CH$EXACT_MASS: 292.16746
CH$SMILES: CCCCCCCCOC(=O)c(c1)c(ccc1)C(=O)OC
CH$IUPAC: InChI=1S/C17H24O4/c1-3-4-5-6-7-10-13-21-17(19)15-12-9-8-11-14(15)16(18)20-2/h8-9,11-12H,3-7,10,13H2,1-2H3
CH$LINK: INCHIKEY
SJMMDRTYFFDPBJ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID50423705
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE
PK$SPLASH: splash10-03dl-1950000000-1a16bc84d7d4d5b7c3e7
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
63 0.31 3
64 0.14 1
65 0.68 7
66 0.72 7
67 0.78 8
71 1.38 14
74 0.59 6
75 4.81 48
77 0.9 9
78 0.39 4
82 0.11 1
83 0.11 1
84 0.79 8
85 2.43 24
90 15.18 152
92 4.49 45
93 0.44 4
103 0.11 1
104 1.33 13
105 5.08 51
106 0.79 8
107 0.22 2
109 0.2 2
110 0.27 3
111 2.3 23
112 0.94 9
113 2 20
114 0.13 1
118 0.28 3
119 0.44 4
120 0.74 7
121 0.85 9
122 0.39 4
132 0.24 2
133 2.2 22
134 0.23 2
135 4.49 45
136 0.84 8
137 0.65 7
141 0.12 1
143 0.48 5
144 0.26 3
145 1.15 12
147 1.48 15
149 37.56 376
150 4.04 40
151 0.62 6
152 0.11 1
155 0.15 2
163 99.99 999
164 37.02 370
165 7.58 76
166 0.49 5
173 0.23 2
175 1.08 11
176 0.19 2
177 1.76 18
178 0.21 2
179 0.14 1
181 11.43 114
182 1.18 12
183 0.15 2
187 1.6 16
188 0.22 2
189 6.7 67
190 0.87 9
191 0.47 5
195 0.16 2
196 0.1 1
201 0.15 2
203 0.23 2
207 0.4 4
208 0.24 2
211 0.39 4
221 1.62 16
222 0.23 2
223 0.25 3
225 0.17 2
233 2.9 29
235 0.18 2
236 0.12 1
239 0.33 3
249 0.2 2
257 0.18 2
259 0.76 8
261 30.3 303
262 7.49 75
263 1.02 10
264 0.15 2
267 0.13 1
290 2.91 29
293 81.95 820
295 7.28 73
296 0.92 9
297 0.28 3
307 1.23 12
308 0.25 3
309 0.18 2
319 0.23 2
321 0.42 4
331 1.83 18
332 0.64 6
333 4.75 48
334 1.06 11
335 0.52 5
//
system version 2.2.8-SNAPSHOT