MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001706
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001706
RECORD_TITLE: 1,2-BENZENEDICARBOXYLIC ACID DECYL OCTYL ESTER; 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$NAME: 1,2-BENZENEDICARBOXYLIC ACID DECYL OCTYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C26H42O4
CH$EXACT_MASS: 418.30831
CH$SMILES: c(c1C(=O)OCCCCCCCCCC)(cccc1)C(=O)OCCCCCCCC
CH$IUPAC: InChI=1S/C26H42O4/c1-3-5-7-9-11-12-14-18-22-30-26(28)24-20-16-15-19-23(24)25(27)29-21-17-13-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3
CH$LINK: INCHIKEY
LVAGMBHLXLZJKZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID1047497
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: splash10-0002-9800000000-cb4fac9141a0a8f4efd2
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
27 2.8 28
29 8.39 84
39 1.63 16
40 0.3 3
41 15.73 157
42 4.96 50
43 25.23 252
50 0.39 4
53 0.51 5
54 1.33 13
55 13.4 134
56 6.83 68
57 20.97 210
58 0.89 9
65 1.16 12
66 0.15 2
67 1.2 12
68 1.38 14
69 7.05 71
70 4.56 46
71 10.52 105
72 0.65 7
76 1.72 17
77 0.81 8
79 0.15 2
81 0.56 6
82 1.07 11
83 3.93 39
84 2.61 26
85 4.08 41
86 0.17 2
93 1.04 10
95 0.13 1
97 1.58 16
98 0.63 6
99 0.61 6
104 2.44 24
105 1.66 17
111 0.69 7
112 1.93 19
113 1 10
121 1.46 15
122 1.18 12
123 1.6 16
132 0.46 5
133 0.43 4
135 0.1 1
140 0.88 9
141 0.94 9
147 0.14 1
149 99.99 999
150 16.03 160
151 1.85 19
167 3.4 34
168 0.27 3
176 0.32 3
261 1.71 17
262 0.62 6
279 6 60
280 1.05 11
281 0.11 1
289 0.89 9
290 0.3 3
307 4.77 48
308 0.99 10
417 0.27 3
418 0.32 3
//
system version 2.2.8-SNAPSHOT