MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006037
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006037
RECORD_TITLE: DIMETHYL ADIPATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA
CH$NAME: DIMETHYL ADIPATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H14O4
CH$EXACT_MASS: 174.08921
CH$SMILES: COC(=O)CCCCC(=O)OC
CH$IUPAC: InChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3
CH$LINK: COMPTOX
DTXSID8025096
CH$LINK: INCHIKEY
UDSFAEKRVUSQDD-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:12329
AC$INSTRUMENT: HITACHI M-80
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: splash10-08fu-6900000000-b48f5dd13c2361fa456d
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
15 2.2 22
29 2.52 25
41 6.86 69
42 2.51 25
43 16 160
45 1.33 13
54 4.72 47
55 36.15 362
56 2.8 28
57 2.19 22
59 63.26 633
60 1.49 15
68 3.11 31
69 6.92 69
71 2.92 29
72 8.94 89
73 22.06 221
74 41.39 414
75 1.63 16
82 9.33 93
83 18.26 183
84 2.19 22
86 1 10
87 13.24 132
88 3.75 38
97 4.68 47
99 2.91 29
100 3.32 33
101 76.18 762
102 4.03 40
110 3.61 36
111 66.57 666
112 4.7 47
113 2.95 30
114 99.99 999
115 18.86 189
116 1.55 16
142 20.26 203
143 69.21 692
144 5.93 59
145 1 10
//
system version 2.2.6-SNAPSHOT