MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007421
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007421
RECORD_TITLE: ADIPIC ACID DIBUTYL 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$NAME: ADIPIC ACID DIBUTYL ESTER
CH$NAME: HEXANEDIOIC ACID DIBUTYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H26O4
CH$EXACT_MASS: 258.18311
CH$SMILES: CCCCOC(=O)CCCCC(=O)OCCCC
CH$IUPAC: InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3
CH$LINK: CAS
105-99-7
CH$LINK: INCHIKEY
XTJFFFGAUHQWII-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2021866
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$SPLASH: splash10-000i-0920000000-93dac0e6263bf020d7c5
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
73 1.49 15
75 0.54 5
79 0.63 6
83 1.25 13
84 0.6 6
85 0.63 6
87 3.25 33
100 2.27 23
101 4.1 41
102 0.62 6
111 6.38 64
112 0.97 10
128 0.57 6
129 17.26 173
130 1.35 14
143 3.08 31
156 2.68 27
157 0.96 10
169 3.61 36
185 99.99 999
186 10.5 105
187 1.18 12
203 0.7 7
243 0.58 6
259 42.34 423
260 6.59 66
261 0.71 7
//