MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001750
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001750
RECORD_TITLE: 1,2-BENZENEDICARBOXYLIC ACID BUTOXYCARBONYLMETHYL BUTYL 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$NAME: 1,2-BENZENEDICARBOXYLIC ACID BUTOXYCARBONYLMETHYL BUTYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H24O6
CH$EXACT_MASS: 336.15729
CH$SMILES: CCCCOC(=O)COC(=O)c(c1)c(ccc1)C(=O)OCCCC
CH$IUPAC: InChI=1S/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3
CH$LINK: INCHIKEY
GOJCZVPJCKEBQV-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7023938
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: splash10-0bta-0692000000-ad714ee6a592ec962d8d
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
61 4.28 43
65 1.31 13
66 1.17 12
75 0.45 5
76 0.45 5
77 19.38 194
78 0.4 4
84 0.28 3
89 0.15 2
92 0.17 2
101 0.44 4
103 0.12 1
104 1.3 13
105 3.79 38
106 0.41 4
108 14.38 144
115 0.17 2
117 8.59 86
118 0.55 6
119 0.3 3
121 0.57 6
122 0.15 2
123 0.4 4
125 7.44 74
129 0.13 1
131 0.37 4
132 0.74 7
133 29.99 300
134 2.25 23
135 0.87 9
143 1.89 19
145 2.44 24
147 2.99 30
149 82.45 825
150 10.65 107
151 1.4 14
157 0.18 2
159 0.19 2
160 0.96 10
161 0.47 5
162 0.28 3
163 0.87 9
173 0.13 1
175 0.44 4
177 0.52 5
179 0.24 2
187 0.66 7
188 0.14 1
189 4.5 45
190 0.74 7
191 0.37 4
205 99.99 999
206 31.09 311
207 6.89 69
208 0.76 8
209 0.13 1
223 2.21 22
224 0.38 4
233 0.19 2
235 0.31 3
237 0.13 1
245 0.39 4
247 1.7 17
248 0.24 2
249 0.26 3
253 0.1 1
263 90.42 904
264 26.08 261
265 3.93 39
266 0.32 3
281 0.54 5
321 0.12 1
335 0.96 10
337 55.69 557
338 15.05 151
339 2.56 26
340 0.4 4
375 2.3 23
376 0.54 5
377 0.96 10
378 0.21 2
393 0.23 2
//
system version 2.2.8-SNAPSHOT