MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009857
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009857
RECORD_TITLE: 1,3,5-TRIACETYLBENZENE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KURARAY CO., LTD.
LICENSE: CC BY-NC-SA
CH$NAME: 1,3,5-TRIACETYLBENZENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H12O3
CH$EXACT_MASS: 204.07864
CH$SMILES: CC(=O)c(c1)cc(C(C)=O)cc(C(C)=O)1
CH$IUPAC: InChI=1S/C12H12O3/c1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15/h4-6H,1-3H3
CH$LINK: INCHIKEY
HSOAIPRTHLEQFI-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID50228530
AC$INSTRUMENT: JEOL JMS-D-300
AC$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$SPLASH: splash10-000l-5910000000-931da0629dba7e732123
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
28 3.1 31
39 1 10
43 53.8 538
44 0.15 2
50 1.4 14
51 1 10
63 1.4 14
65 0.13 1
74 2 20
75 5.8 58
76 2.8 28
77 0.23 2
89 1.4 14
91 5.6 56
103 1.4 14
118 0.42 4
119 8.9 89
146 2 20
147 1.8 18
161 1.96 20
162 3.4 34
189 99.99 999
190 12.7 127
191 0.14 1
204 16.6 166
205 2.5 25
//