MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008307
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008307
RECORD_TITLE: DIMETHYL GLUTARATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: UBE SCIENTIFIC ANALYSIS LABORATORY
LICENSE: CC BY-NC-SA
CH$NAME: DIMETHYL GLUTARATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H12O4
CH$EXACT_MASS: 160.07356
CH$SMILES: COC(=O)CCCC(=O)OC
CH$IUPAC: InChI=1S/C7H12O4/c1-10-6(8)4-3-5-7(9)11-2/h3-5H2,1-2H3
CH$LINK: INCHIKEY
XTDYIOOONNVFMA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3025122
AC$INSTRUMENT: HITACHI M-60
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0pdi-9400000000-bd4cde216ce41f89b1d0
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
14 0.95 10
15 48.94 489
16 0.43 4
18 0.32 3
26 0.86 9
27 7.8 78
28 3.9 39
29 11.81 118
30 0.86 9
31 3.36 34
32 0.19 2
34 0.28 3
35 1.49 15
38 0.59 6
39 8.66 87
40 2.05 21
41 21.87 219
42 24.18 242
43 18.58 186
44 1.36 14
45 3.61 36
47 0.15 2
49 2.05 21
53 0.26 3
54 0.24 2
55 41.07 411
56 3.48 35
57 0.83 8
58 8.14 81
59 99.99 999
60 3.16 32
61 0.38 4
68 1.84 18
69 4.71 47
70 2.18 22
71 0.73 7
72 4.4 44
73 1.28 13
74 9.78 98
75 0.62 6
79 2.07 21
83 0.6 6
84 0.12 1
85 3.51 35
86 0.14 1
87 16.41 164
88 1.71 17
89 0.2 2
95 0.51 5
96 0.45 5
97 8.07 81
98 1.03 10
99 1.52 15
100 53.98 540
101 35.15 352
102 2.46 25
103 0.16 2
112 0.13 1
113 0.17 2
114 0.59 6
115 0.49 5
116 0.1 1
126 0.3 3
127 0.52 5
128 30.57 306
129 53.18 532
130 3.94 39
131 0.49 5
142 0.18 2
143 0.34 3
//
system version 2.2.6-SNAPSHOT