MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002576
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002576
RECORD_TITLE: ACETYLACETONE; 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$NAME: ACETYLACETONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H8O2
CH$EXACT_MASS: 100.05243
CH$SMILES: CC(=O)CC(C)=O
CH$IUPAC: InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
CH$LINK: INCHIKEY
YRKCREAYFQTBPV-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4021979
AC$INSTRUMENT: HITACHI RMU-6M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-000f-9100000000-339a18cfa2c9fef9fc0e
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
14 1.96 20
15 9.86 99
26 2.4 24
27 7.79 78
28 1.19 12
29 5.1 51
31 4.42 44
37 1.06 11
38 1.84 18
39 5.98 60
40 1.08 11
41 6.7 67
42 6.7 67
43 99.99 999
44 2.39 24
55 2.17 22
58 3.18 32
69 1.29 13
72 3.42 34
85 50.68 507
86 2.35 24
100 34.5 345
101 2.15 22
//