MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007329
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007329
RECORD_TITLE: ADIPIC ACID DIISOPROPYL 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$NAME: ADIPIC ACID DIISOPROPYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H22O4
CH$EXACT_MASS: 230.15181
CH$SMILES: CC(C)OC(=O)CCCCC(=O)OC(C)C
CH$IUPAC: InChI=1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3
CH$LINK: CAS
6938-94-9
CH$LINK: INCHIKEY
ZDQWESQEGGJUCH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5027641
AC$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: splash10-004l-8900000000-1203c50a00ac4df4e6fd
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
15 2.33 23
27 15.99 160
28 8.43 84
29 6.28 63
31 1.97 20
39 7.01 70
40 1.67 17
41 27.26 273
42 6.73 67
43 61.18 612
44 1.92 19
45 4.72 47
53 1.14 11
54 1.7 17
55 19.75 198
56 5.91 59
57 1.97 20
58 1.51 15
59 12.97 130
60 11.09 111
61 1.79 18
68 1.33 13
69 3.89 39
73 14.57 146
74 1.7 17
82 1.05 11
83 11.64 116
84 5.45 55
87 21.13 211
88 1.01 10
99 1.23 12
100 25.67 257
101 18.29 183
102 18.47 185
103 2.15 22
110 1.01 10
111 21.63 216
112 3.94 39
128 19.66 197
129 99.99 999
130 7.14 71
142 9.71 97
143 1.46 15
144 3.85 39
146 3.57 36
147 2.1 21
170 3.66 37
171 40.47 405
172 4.26 43
188 3.76 38
189 2.06 21
230 2.29 23
//