MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001832
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001832
RECORD_TITLE: PENTANEDIOIC ACID DIMETHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA
CH$NAME: PENTANEDIOIC ACID DIMETHYL ESTER
CH$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 RMU-7M
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-9500000000-01e4dd415a934e49db00
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
15 26.73 267
27 7.66 77
28 2.71 27
29 8.05 81
31 3.04 30
39 9.64 96
40 2.18 22
41 21.58 216
42 24.09 241
43 16.44 164
44 1.32 13
45 3.3 33
49 1.32 13
55 43.56 436
56 3.17 32
58 7.66 77
59 99.99 999
60 2.77 28
68 2.51 25
69 5.61 56
70 2.57 26
71 1.19 12
72 5.87 59
73 1.19 12
74 10.76 108
85 5.21 52
87 21.32 213
88 1.72 17
97 8.71 87
99 1.45 15
100 73.93 739
101 52.41 524
102 3.1 31
111 1 10
114 1.19 12
115 1.06 11
128 27.52 275
129 52.48 525
130 3.56 36
//
system version 2.2.8-SNAPSHOT