MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008069
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008069
RECORD_TITLE: ADIPIC ACID ISOPROPYL 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$NAME: ADIPIC ACID ISOPROPYL ESTER
CH$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$INSTRUMENT: HITACHI RMU-6M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0fb9-3900000000-0301cb1f7aa767a05574
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
27 1.23 12
41 4.53 45
42 2.06 21
43 31.58 316
44 1.13 11
54 1.03 10
55 5.04 50
56 1.44 14
58 6.89 69
59 8.74 87
60 3.81 38
69 2.57 26
73 12.35 124
74 2.67 27
83 7 70
84 4.53 45
87 23.77 238
88 1.23 12
99 1.03 10
100 27.37 274
101 16.05 161
102 21.81 218
103 2.57 26
110 1.13 11
111 17.59 176
112 4.12 41
127 1.03 10
128 22.02 220
129 99.99 999
130 7.82 78
131 1.03 10
142 15.12 151
143 2.16 22
144 5.86 59
145 1.03 10
146 4.94 49
147 2.47 25
170 5.14 51
171 52.57 526
172 5.66 57
188 4.53 45
189 3.09 31
230 3.19 32
//