MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001703
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001703
RECORD_TITLE: 1,2-BENZENEDICARBOXYLIC ACID HEXYL 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$NAME: 1,2-BENZENEDICARBOXYLIC ACID HEXYL OCTYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H34O4
CH$EXACT_MASS: 362.24571
CH$SMILES: CCCCCCCCOC(=O)c(c1)c(ccc1)C(=O)OCCCCCC
CH$IUPAC: InChI=1S/C22H34O4/c1-3-5-7-9-10-14-18-26-22(24)20-16-12-11-15-19(20)21(23)25-17-13-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3
CH$LINK: INCHIKEY
LZCTXAGBGKLUBX-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9069508
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: splash10-0002-7910000000-7b6caf0156770b1288d6
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
27 3.21 32
29 7.38 74
39 1.69 17
41 12.82 128
42 4.82 48
43 25.54 255
44 0.19 2
50 0.32 3
53 0.3 3
54 0.8 8
55 8.47 85
56 5.94 59
57 10.34 103
58 0.41 4
65 1.41 14
67 0.71 7
68 0.49 5
69 3.82 38
70 2.22 22
71 5.42 54
76 2.06 21
77 0.7 7
82 0.47 5
83 1.65 17
84 2.83 28
85 2.93 29
93 1.26 13
97 0.34 3
104 2.41 24
105 1.65 17
112 0.82 8
113 0.66 7
121 1.63 16
122 1.27 13
123 1.38 14
132 0.44 4
133 0.28 3
147 0.18 2
148 0.25 3
149 99.99 999
150 13.38 134
151 1.36 14
167 2.42 24
168 0.12 1
176 0.28 3
233 2.26 23
234 0.58 6
251 6.1 61
252 0.97 10
261 1.06 11
262 0.24 2
279 3.42 34
280 0.59 6
362 0.27 3
363 0.16 2
//