MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001757
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001757
RECORD_TITLE: 1,2-BENZENEDICARBOXYLIC ACID 2-ETHYLHEXYLMETHYL 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$NAME: 1,2-BENZENEDICARBOXYLIC ACID 2-ETHYLHEXYLMETHYL ESTER
CH$NAME: METHYL(2-ETHYLHEXYL) PHTHALATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H24O4
CH$EXACT_MASS: 292.16746
CH$SMILES: CCCCC(CC)COC(=O)c(c1)c(ccc1)C(=O)OC
CH$IUPAC: InChI=1S/C17H24O4/c1-4-6-9-13(5-2)12-21-17(19)15-11-8-7-10-14(15)16(18)20-3/h7-8,10-11,13H,4-6,9,12H2,1-3H3
CH$LINK: INCHIKEY
MQYNKBGLFNKJPL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID20880902
AC$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$SPLASH: splash10-03di-4900000000-6b3c26be16d0aaa7e0af
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
28 1.01 10
41 3.25 33
42 2.69 27
43 8.11 81
55 5.78 58
56 5.62 56
57 6.96 70
68 0.43 4
69 2.81 28
70 31.52 315
71 5.45 55
77 2.3 23
82 1.61 16
83 11.17 112
84 5.34 53
91 0.57 6
92 2.37 24
97 0.51 5
104 1.05 11
105 1.77 18
112 12.02 120
113 1.73 17
132 1.22 12
133 1.26 13
135 2.93 29
136 1.8 18
149 45.01 450
150 4.34 43
151 0.3 3
162 0.37 4
163 99.99 999
164 11.39 114
165 1.1 11
181 22.83 228
182 2.31 23
293 2.59 26
294 0.39 4
//
system version 2.2.8-SNAPSHOT