MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005919
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005919
RECORD_TITLE: METHYL ACETOACETATE; 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$NAME: METHYL ACETOACETATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H8O3
CH$EXACT_MASS: 116.04734
CH$SMILES: COC(=O)CC(C)=O
CH$IUPAC: InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
CH$LINK: INCHIKEY
WRQNANDWMGAFTP-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9026716
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$SPLASH: splash10-0006-9100000000-65b70a114483f92cc1f4
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
27 1.17 12
29 2.34 23
31 1.95 20
42 3.9 39
43 99.99 999
44 2.54 25
57 2.53 25
59 10.15 102
69 5.07 51
74 12.1 121
84 2.93 29
85 12.68 127
86 1.76 18
88 3.9 39
101 6.83 68
116 14.83 148
117 1.17 12
//
system version 2.2.8-SNAPSHOT