MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001760
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001760
RECORD_TITLE: 1,2-BENZENEDICARBOXYLIC ACID HEXYL METHYLESTER; CI-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$NAME: 1,2-BENZENEDICARBOXYLIC ACID HEXYL METHYLESTER
CH$NAME: METHYLHEXYL PHTHALATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H20O4
CH$EXACT_MASS: 264.13616
CH$SMILES: CCCCCCOC(=O)c(c1)c(ccc1)C(=O)OC
CH$IUPAC: InChI=1S/C15H20O4/c1-3-4-5-8-11-19-15(17)13-10-7-6-9-12(13)14(16)18-2/h6-7,9-10H,3-5,8,11H2,1-2H3
CH$LINK: INCHIKEY
XXLNRTDEQNSKEZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID10188181
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE
PK$SPLASH: splash10-03xr-0940000000-89750ab41b1bd5725599
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
61 0.27 3
63 0.3 3
66 0.22 2
68 0.21 2
71 1.05 11
79 0.75 8
81 0.23 2
83 1.75 18
84 1.82 18
85 5.66 57
86 0.53 5
91 0.29 3
92 0.6 6
95 0.19 2
97 0.2 2
99 0.4 4
100 0.21 2
101 0.47 5
105 0.98 10
109 0.1 1
121 0.22 2
123 0.57 6
133 1.28 13
135 1.11 11
136 0.42 4
137 1.17 12
147 0.46 5
149 40.92 409
150 3.8 38
151 0.74 7
163 99.99 999
164 10.57 106
165 3.44 34
166 0.15 2
175 0.19 2
177 0.33 3
181 4.55 46
182 0.32 3
189 1.15 12
195 0.16 2
205 0.41 4
207 0.21 2
221 0.42 4
233 13.35 134
234 2.05 21
235 0.43 4
264 0.12 1
265 52.55 526
266 12.04 120
267 1.2 12
279 0.19 2
//
system version 2.2.8-SNAPSHOT