MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004008
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004008
RECORD_TITLE: DIETHYL MALONATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
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$INSTRUMENT: HITACHI RMU-6L
AC$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$SPLASH: splash10-016u-9400000000-adc51f2543836992b5a7
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
14 2.7 27
15 3.3 33
26 2.2 22
27 1.83 18
28 5.2 52
29 97.5 975
30 3.2 32
31 0.84 8
41 3.9 39
42 25.3 253
43 67.9 679
44 0.29 3
45 15.8 158
47 3.9 39
55 2.6 26
59 0.3 3
60 20.6 206
61 10 100
69 3.7 37
70 0.6 6
73 4.5 45
86 2.8 28
87 12.3 123
88 3.1 31
89 4.3 43
101 4 40
105 5.9 59
114 0.29 3
115 99.99 999
116 6.4 64
132 3.3 33
133 6.42 64
134 4.5 45
166 5.3 53
167 3.1 31
//
system version 2.2.6-SNAPSHOT