MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001758
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001758
RECORD_TITLE: 1,2-BENZENEDICARBOXYLIC ACID 2-ETHYLHEXYLMETHYL ESTER; 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$NAME: 1,2-BENZENEDICARBOXYLIC ACID 2-ETHYLHEXYLMETHYL ESTER
CH$NAME: METHYL(2-ETHYLHEXYL) PHTHALATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H24O4
CH$EXACT_MASS: 292.16746
CH$SMILES: CCCCC(CC)COC(=O)c(c1)c(ccc1)C(=O)OC
CH$IUPAC: InChI=1S/C17H24O4/c1-4-6-9-13(5-2)12-21-17(19)15-11-8-7-10-14(15)16(18)20-3/h7-8,10-11,13H,4-6,9,12H2,1-3H3
CH$LINK: INCHIKEY
MQYNKBGLFNKJPL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID20880902
AC$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$SPLASH: splash10-03dl-0920000000-57319cd725d95a8bbcfe
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
64 0.15 2
65 0.25 3
66 0.14 1
69 0.93 9
70 4.75 48
71 8.68 87
72 0.48 5
74 0.25 3
75 4.63 46
77 0.57 6
78 0.35 4
82 0.37 4
83 1.8 18
84 1.06 11
90 10.14 101
92 2.3 23
93 0.18 2
97 0.2 2
98 0.13 1
99 0.18 2
104 1.22 12
105 3.62 36
106 0.28 3
107 0.25 3
110 0.42 4
111 5.13 51
112 11.25 113
113 29.98 300
114 2.85 29
115 0.21 2
119 0.34 3
120 0.59 6
121 0.76 8
122 3.71 37
129 0.5 5
131 0.32 3
132 0.54 5
133 2.05 21
134 0.25 3
135 2.34 23
136 0.76 8
137 0.93 9
138 0.11 1
143 0.44 4
144 0.11 1
145 1.12 11
147 4.12 41
149 57.47 575
150 8.07 81
151 1.13 11
152 0.15 2
157 0.17 2
159 1.1 11
163 99.99 999
164 31.22 312
165 5.63 56
166 0.93 9
175 0.67 7
176 0.14 1
177 0.97 10
179 0.87 9
181 66.66 667
182 17.31 173
183 1.93 19
184 0.18 2
187 0.7 7
188 0.1 1
189 6.5 65
190 0.77 8
191 1.1 11
192 0.11 1
195 0.17 2
205 0.11 1
207 0.36 4
209 0.18 2
219 0.3 3
221 3.34 33
222 0.43 4
223 2.22 22
224 0.33 3
233 0.8 8
235 0.1 1
237 0.13 1
259 0.11 1
261 2.94 29
262 0.54 5
263 0.17 2
290 2.75 28
293 96.61 966
295 7.18 72
296 1 10
297 0.18 2
//