MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007331
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007331
RECORD_TITLE: ADIPIC ACID DI-2-ETHYLHEXYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: ADIPIC ACID DI-2-ETHYLHEXYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H42O4
CH$EXACT_MASS: 370.30831
CH$SMILES: CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
CH$IUPAC: InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3
CH$LINK: CAS
103-23-1
CH$LINK: INCHIKEY
SAOKZLXYCUGLFA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0020606
AC$INSTRUMENT: HITACHI RMU-6M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-06vl-9700000000-a1893b9ef5a3a647a25a
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
27 4.52 45
28 3.86 39
29 13.47 135
39 2.6 26
41 24.93 249
42 5.23 52
43 30.39 304
44 1.04 10
53 1.21 12
54 1.56 16
55 26.12 261
56 12.13 121
57 54.42 544
58 2.61 26
59 2.56 26
67 1.57 16
68 1.39 14
69 38.9 389
70 33.46 335
71 1.92 19
72 1.42 14
82 2.49 25
83 13.18 132
84 8.05 81
85 1.47 15
87 7.01 70
97 1.3 13
100 4.95 50
101 9.08 91
102 3.34 33
111 10.86 109
112 43.18 432
113 20.64 206
114 1.8 18
128 4.88 49
129 99.99 999
130 7.37 74
131 1 10
142 2.04 20
146 2.91 29
147 22.11 221
148 1.31 13
157 1.11 11
160 1.09 11
199 2.06 21
213 1.75 18
241 12.14 121
242 1.92 19
258 1.04 10
259 11.5 115
260 1.8 18
//