MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001761
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001761
RECORD_TITLE: 1,2-BENZENEDICARBOXYLIC ACID METHYL OCTYLESTER; 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$NAME: 1,2-BENZENEDICARBOXYLIC ACID METHYL OCTYLESTER
CH$NAME: METHYLOCTYL PHTHALATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H24O4
CH$EXACT_MASS: 292.16746
CH$SMILES: CCCCCCCCOC(=O)c(c1)c(ccc1)C(=O)OC
CH$IUPAC: InChI=1S/C17H24O4/c1-3-4-5-6-7-10-13-21-17(19)15-12-9-8-11-14(15)16(18)20-2/h8-9,11-12H,3-7,10,13H2,1-2H3
CH$LINK: INCHIKEY
SJMMDRTYFFDPBJ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID50423705
AC$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$SPLASH: splash10-03dj-3900000000-9785fcc4035668f03959
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
4 2.88 29
29 2.97 30
39 0.36 4
41 5.02 50
42 2.4 24
43 5.97 60
44 0.4 4
54 1.17 12
55 11.72 117
56 12.23 122
57 8.59 86
58 0.22 2
65 0.54 5
67 0.79 8
68 1.7 17
69 8.43 84
70 10.96 110
71 4.61 46
72 0.19 2
76 1.05 11
77 9.31 93
78 0.81 8
79 1.13 11
81 0.29 3
82 1.25 13
83 6.2 62
84 5.29 53
85 0.46 5
91 4.15 42
92 10.13 101
93 1.71 17
97 0.67 7
104 4.55 46
105 9.24 92
106 1.04 10
107 0.18 2
108 0.18 2
109 0.49 5
110 0.13 1
111 0.44 4
112 3.76 38
113 0.65 7
118 0.72 7
119 0.24 2
120 1.32 13
121 1.65 17
122 1.14 11
123 2.61 26
132 1.41 14
133 3.48 35
134 0.65 7
135 10.37 104
136 5.66 57
137 0.59 6
147 2.87 29
149 91.57 916
150 16.6 166
151 1.96 20
152 0.12 1
163 99.99 999
164 30.2 302
165 3.58 36
166 0.22 2
176 0.77 8
177 0.11 1
179 0.17 2
181 41.24 412
182 4.68 47
183 0.65 7
207 0.21 2
208 0.89 9
221 0.13 1
233 0.38 4
249 0.31 3
261 1.74 17
262 0.26 3
293 8.73 87
295 1.2 12
296 0.16 2
//