MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010624
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010624
RECORD_TITLE: DIETHYL MALONATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
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$LINK: INCHIKEY
IYXGSMUGOJNHAZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7021863
AC$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-017i-9800000000-b9f129ca3341a0dc4057
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
27 3.3 33
28 2.2 22
29 81.8 818
30 0.19 2
31 5.4 54
41 2.2 22
42 9.2 92
43 5.93 59
44 1.6 16
45 14.9 149
46 1.1 11
47 0.14 1
55 1.4 14
60 23 230
61 14.6 146
69 0.11 1
70 6 60
73 3.8 38
86 2.4 24
87 1.06 11
88 39.8 398
89 3.3 33
104 1.1 11
105 0.68 7
114 1.9 19
115 99.99 999
116 6.8 68
117 0.11 1
131 1.1 11
132 4.1 41
133 73.2 732
134 0.49 5
145 1.1 11
160 10.6 106
161 1.6 16
//
system version 2.2.8-SNAPSHOT