MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003314
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003314
RECORD_TITLE: DI-ISODECYL PHTHALATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
CH$NAME: DI-ISODECYL PHTHALATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C28H46O4
CH$EXACT_MASS: 446.33961
CH$SMILES: C(OC(=O)c(c1C(=O)OCCCCCCCC(C)C)cccc1)CCCCCCC(C)C
CH$IUPAC: InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3
CH$LINK: INCHIKEY
ZVFDTKUVRCTHQE-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID50274032
AC$INSTRUMENT: JEOL JMS-01-SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0a4j-9703000000-79589a1ce92284702819
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
53 1.5 15
54 20.3 203
55 11.2 112
56 37.4 374
57 1.8 18
65 1.8 18
67 3.1 31
68 0.22 2
69 17.2 172
70 12.9 129
71 27.6 276
72 0.2 2
76 3.1 31
77 2 20
81 1.8 18
82 0.24 2
83 9.3 93
84 7.8 78
85 22.3 223
86 0.2 2
91 2 20
93 1.5 15
96 1.6 16
97 0.54 5
98 3 30
99 6.2 62
101 2.4 24
104 0.3 3
105 2.8 28
111 4.3 43
112 3.9 39
113 0.22 2
121 2 20
123 1.5 15
125 1.8 18
140 0.45 5
141 23.3 233
142 2.8 28
149 99.99 999
150 0.92 9
151 1.5 15
167 21.8 218
168 2 20
205 0.15 2
223 2.6 26
279 5.4 54
289 3.9 39
290 0.24 2
307 65.9 659
308 13.5 135
309 2 20
446 0.22 2
447 2.8 28
//
system version 2.2.6-SNAPSHOT