MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001715
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001715
RECORD_TITLE: HEXANEDIOIC ACID DIBUTYL ESTER; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA
CH$NAME: HEXANEDIOIC ACID DIBUTYL ESTER
CH$NAME: DIBUTYL ADIPATE
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: INCHIKEY
XTJFFFGAUHQWII-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2021866
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE
PK$SPLASH: splash10-052r-0960000000-7178a1eeee518afa3f2a
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
66 0.23 2
73 0.47 5
83 0.87 9
84 0.35 4
85 0.47 5
87 1.18 12
90 2.75 28
91 0.17 2
93 0.19 2
100 0.83 8
101 1.98 20
103 0.34 3
111 3.62 36
112 0.36 4
113 0.22 2
127 0.11 1
129 15 150
130 1.03 10
132 8.07 81
143 1 10
145 0.19 2
156 1.27 13
157 0.52 5
159 0.68 7
169 2.5 25
170 0.22 2
171 0.15 2
183 0.31 3
185 99.99 999
186 14.92 149
187 1.77 18
203 0.56 6
243 0.44 4
257 0.59 6
259 84.84 848
260 16.07 161
261 2.04 20
262 0.14 1
299 0.22 2
//