MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001748
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001748
RECORD_TITLE: 1,2-BENZENEDICARBOXYLIC ACID BENZYL BUTYLESTER; 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$NAME: 1,2-BENZENEDICARBOXYLIC ACID BENZYL BUTYLESTER
CH$NAME: BUTYLBENZYL PHTHALATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H20O4
CH$EXACT_MASS: 312.13616
CH$SMILES: CCCCOC(=O)c(c2)c(ccc2)C(=O)OCc(c1)cccc1
CH$IUPAC: InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
CH$LINK: INCHIKEY
IRIAEXORFWYRCZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3020205
AC$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$SPLASH: splash10-0btd-6986000000-58f2dee1ae1482e2ac02
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
65 1.2 12
74 0.21 2
75 0.57 6
76 0.86 9
77 0.54 5
78 0.37 4
85 1.34 13
87 4.86 49
89 5.87 59
90 4.58 46
91 99.99 999
92 10.83 108
93 1.11 11
104 2.16 22
105 4.13 41
106 0.8 8
107 4 40
108 13.57 136
115 0.1 1
117 0.88 9
118 0.14 1
119 0.83 8
121 0.7 7
122 0.82 8
123 1.64 16
124 0.21 2
128 0.29 3
129 1.37 14
130 0.26 3
131 7.31 73
132 2.71 27
133 7.36 74
134 6.29 63
135 3.5 35
136 0.47 5
141 0.18 2
143 1.11 11
144 0.8 8
145 1.35 14
147 3.1 31
149 76.21 762
150 8.46 85
151 1.29 13
152 0.24 2
155 0.22 2
159 0.2 2
163 0.86 9
164 0.19 2
165 2.73 27
166 0.56 6
167 0.73 7
168 0.11 1
177 0.71 7
178 1.37 14
179 2.04 20
180 0.76 8
181 18.92 189
182 4.4 44
183 1.01 10
187 0.27 3
189 2.95 30
190 0.38 4
191 0.72 7
192 0.14 1
193 0.44 4
194 0.41 4
195 0.42 4
197 0.16 2
205 97.81 978
206 37.2 372
207 4.92 49
208 0.66 7
209 0.23 2
211 0.15 2
219 0.14 1
221 0.67 7
222 0.22 2
223 13.51 135
224 2.35 24
225 0.36 4
236 0.12 1
237 0.13 1
238 2.7 27
239 10.17 102
240 1.71 17
241 0.23 2
257 0.21 2
261 0.13 1
263 0.2 2
265 0.24 2
269 0.27 3
271 2.06 21
272 0.54 5
279 0.14 1
309 0.12 1
313 92.58 926
314 43.15 432
315 7.82 78
316 1.13 11
317 0.15 2
351 2.77 28
352 0.65 7
353 0.6 6
354 0.18 2
355 0.18 2
361 0.16 2
369 0.36 4
403 4.41 44
404 1.32 13
405 0.21 2
//