MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007668
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007668
RECORD_TITLE: DIETHYL MALONATE; 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$NAME: DIETHYL MALONATE
CH$NAME: MALONIC ACID DIETHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H12O4
CH$EXACT_MASS: 160.07356
CH$SMILES: CCOC(=O)CC(=O)OCC
CH$IUPAC: InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3
CH$LINK: CAS
105-53-3
CH$LINK: INCHIKEY
IYXGSMUGOJNHAZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7021863
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$SPLASH: splash10-00pl-9100000000-686a923858ceb77f2ab3
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
14 4.55 46
15 9.09 91
19 1.82 18
26 7.45 75
27 37.09 371
28 8.18 82
29 99.99 999
30 3.64 36
31 59.36 594
40 7.18 72
41 11.36 114
42 35.73 357
43 69.82 698
44 13.64 136
45 48.73 487
46 9.45 95
55 3.55 36
60 13.55 136
61 5.91 59
68 7.36 74
69 30.82 308
70 6.45 65
73 2.27 23
86 9.27 93
87 6.91 69
88 15.91 159
105 3.55 36
114 3.18 32
115 48.73 487
116 2.55 26
133 29.09 291
134 1.36 14
//
system version 2.2.6-SNAPSHOT