MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001701
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001701
RECORD_TITLE: 1,2-BENZENEDICARBOXYLIC ACID BIS(2-ETHYLHEXYL) 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$NAME: 1,2-BENZENEDICARBOXYLIC ACID BIS(2-ETHYLHEXYL) ESTER
CH$NAME: DI(2-ETHYLHEXYL) PHTHALATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C24H38O4
CH$EXACT_MASS: 390.27701
CH$SMILES: CCCCC(CC)COC(=O)c(c1)c(ccc1)C(=O)OCC(CC)CCCC
CH$IUPAC: InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3
CH$LINK: INCHIKEY
BJQHLKABXJIVAM-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5020607
AC$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$SPLASH: splash10-0595-9600000000-dad80efc6cf176f370ce
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
27 5.09 51
29 16.02 160
39 2.84 28
41 25.45 255
42 5.08 51
43 38.53 385
44 0.49 5
50 0.64 6
51 0.33 3
53 0.96 10
54 1.17 12
55 18.28 183
56 9.9 99
57 57.57 576
58 2.38 24
65 2.39 24
67 1.16 12
68 1.18 12
69 6.89 69
70 31.05 311
71 36.13 361
72 1.94 19
73 0.22 2
75 0.22 2
76 3.46 35
77 1.56 16
81 0.5 5
82 2.16 22
83 11.77 118
84 5.72 57
85 0.65 7
93 1.91 19
97 1.01 10
104 5.78 58
105 2.15 22
111 0.28 3
112 11.93 119
113 18.34 183
114 1.45 15
121 1.97 20
122 1.97 20
123 0.74 7
132 2.63 26
133 2.73 27
135 0.15 2
148 0.17 2
149 99.99 999
150 14.09 141
151 1.47 15
162 0.56 6
163 0.29 3
167 40.34 403
168 3.42 34
169 0.46 5
180 0.22 2
261 0.35 4
262 0.24 2
279 11.89 119
280 1.66 17
281 0.17 2
390 0.15 2
//