MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001755
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001755
RECORD_TITLE: 1,2-BENZENEDICARBOXYLIC ACID BUTYL METHYLESTER; EI-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$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-03dj-1900000000-9e11d3e82f5d12221cf1
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
28 0.38 4
29 2.27 23
41 4.36 44
42 0.34 3
43 1.19 12
55 0.64 6
56 7.38 74
57 2.37 24
65 0.65 7
76 0.55 6
77 6.81 68
78 0.47 5
79 0.83 8
91 2.95 30
92 7.24 72
93 1.5 15
104 3.22 32
105 8.08 81
106 0.96 10
112 0.86 9
118 0.57 6
119 0.16 2
120 1.04 10
121 1.67 17
122 0.58 6
123 0.69 7
132 0.83 8
133 3.29 33
134 0.43 4
135 8.8 88
136 3.44 34
137 0.31 3
147 0.82 8
148 0.14 1
149 74.03 740
150 8.58 86
151 0.97 10
160 0.73 7
161 0.23 2
163 99.99 999
164 18.67 187
165 2.14 21
166 0.1 1
181 19.39 194
182 1.88 19
183 0.21 2
191 0.12 1
205 3.2 32
206 0.41 4
207 0.18 2
225 0.1 1
236 1.98 20
237 7.49 75
238 1.02 10
239 0.11 1
//