MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007420
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007420
RECORD_TITLE: ADIPIC ACID DIISOPROPYL ESTER; CI-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$NAME: ADIPIC ACID DIISOPROPYL ESTER
CH$NAME: HEXANEDIOIC 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: INCHIKEY
ZDQWESQEGGJUCH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5027641
AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE
PK$SPLASH: splash10-0089-0970000000-609857f7f208ed31e644
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
73 0.8 8
83 0.68 7
87 1.23 12
100 1.64 16
101 1.72 17
102 1.1 11
111 1.92 19
128 1.28 13
129 16.8 168
130 1.24 12
142 0.94 9
145 0.69 7
147 4.32 43
157 0.52 5
167 0.65 7
169 4.69 47
170 0.81 8
171 65.13 651
172 6.91 69
173 0.76 8
187 1.35 14
188 0.69 7
189 23.12 231
190 2.28 23
229 1.31 13
230 0.85 9
231 99.99 999
232 13.48 135
233 1.77 18
//