MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002106
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002106
RECORD_TITLE: METHYL ACETO ACETATE; 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$NAME: METHYL ACETO ACETATE
CH$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$INSTRUMENT: HITACHI RMU-7M
AC$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$SPLASH: splash10-0006-9000000000-9801f4fde1f8c64f6baf
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
14 1.77 18
15 13.13 131
26 2.3 23
27 4.6 46
28 3.94 39
29 7.22 72
31 9.91 99
32 5.91 59
39 1.77 18
41 3.74 37
42 11.23 112
43 99.99 999
44 4.73 47
57 2.1 21
58 2.04 20
59 9.32 93
69 13.72 137
74 5.98 60
84 9.19 92
85 7.22 72
88 3.22 32
101 2.82 28
116 3.61 36
//
system version 2.2.8-SNAPSHOT