MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009003
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009003
RECORD_TITLE: DIETHYL MALONATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA
CH$NAME: DIETHYL MALONATE
CH$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 M-80B
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: splash10-00ou-9300000000-baedf40984817543fb55
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
14 1.32 13
15 3.77 38
26 3.39 34
27 30.31 303
28 4.67 47
29 99.99 999
30 2.63 26
31 9.65 97
41 3.25 33
42 39.4 394
43 59.82 598
44 1.75 18
45 17.05 171
59 1.94 19
60 20.36 204
61 6.73 67
69 4.22 42
70 3.21 32
73 2.42 24
86 1.73 17
87 10.62 106
88 27.29 273
89 1.57 16
105 3.27 33
114 1 10
115 79.91 799
116 3.07 31
132 1.88 19
133 41.19 412
134 2.01 20
160 3.4 34
//
system version 2.2.6-SNAPSHOT