MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001756
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001756
RECORD_TITLE: 1,2-BENZENEDICARBOXYLIC ACID BUTYL METHYLESTER; 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$NAME: 1,2-BENZENEDICARBOXYLIC ACID BUTYL METHYLESTER
CH$NAME: METHYLBUTYL PHTHALATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H16O4
CH$EXACT_MASS: 236.10486
CH$SMILES: CCCCOC(=O)c(c1)c(ccc1)C(=O)OC
CH$IUPAC: InChI=1S/C13H16O4/c1-3-4-9-17-13(15)11-8-6-5-7-10(11)12(14)16-2/h5-8H,3-4,9H2,1-2H3
CH$LINK: INCHIKEY
XXFSYINDUHLBIL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7074325
AC$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$SPLASH: splash10-03dr-0940000000-f17f358811a04d0416df
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
63 0.3 3
64 0.21 2
65 0.78 8
66 0.41 4
74 0.28 3
75 0.56 6
76 1.04 10
77 0.73 7
78 0.53 5
91 1.25 13
92 4.43 44
93 2.59 26
94 0.41 4
104 1.26 13
105 4.64 46
106 0.49 5
107 0.9 9
108 6.4 64
112 15.29 153
115 0.14 1
116 0.12 1
117 0.12 1
118 0.22 2
119 0.42 4
120 0.67 7
121 0.77 8
122 0.38 4
123 0.46 5
129 0.2 2
131 0.45 5
132 0.29 3
133 2.53 25
134 0.35 4
135 2.75 28
136 0.88 9
137 0.89 9
138 0.12 1
139 0.11 1
142 0.14 1
143 0.72 7
144 0.14 1
145 1.4 14
146 2.1 21
149 52.7 527
150 6.75 68
151 0.91 9
152 0.1 1
155 0.14 1
158 1.91 19
160 1.23 12
163 99.99 999
164 34.11 341
165 6.89 69
166 0.48 5
167 0.1 1
173 0.14 1
175 0.66 7
177 5.07 51
178 0.76 8
179 0.47 5
180 0.1 1
181 8.57 86
182 0.91 9
183 0.16 2
187 0.77 8
188 0.13 1
189 4.26 43
190 0.56 6
191 0.38 4
193 0.19 2
195 0.13 1
201 0.13 1
203 0.48 5
205 39.44 394
206 10.94 109
207 1.55 16
208 0.22 2
221 0.73 7
223 0.18 2
235 1.04 10
237 66.36 664
238 24.82 248
239 3.92 39
240 0.39 4
275 0.43 4
277 0.8 8
278 0.12 1
//