MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006381
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006381
RECORD_TITLE: THYMYL ACETATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: THYMYL ACETATE
CH$NAME: 2-ISOPROPYL-5-METHYLPHENYL ACETATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H16O2
CH$EXACT_MASS: 192.11503
CH$SMILES: CC(=O)Oc(c1)c(ccc(C)1)C(C)C
CH$IUPAC: InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3
CH$LINK: INCHIKEY
WFMIUXMJJBBOGJ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID40862124
AC$INSTRUMENT: HITACHI M-80B
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: splash10-000i-5900000000-c9c451f1aab6c0104b9e
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
15 5.75 58
18 2.89 29
27 3.96 40
28 1.44 14
39 6.75 68
41 5.52 55
42 1.3 13
43 25.81 258
51 3.6 36
52 1.35 14
53 3.27 33
55 1.24 12
63 2.01 20
65 4.86 49
77 9.07 91
78 3.59 36
79 4.73 47
89 1.16 12
91 16.35 164
92 1.34 13
103 1.9 19
105 5.87 59
107 3.09 31
109 1.37 14
115 6.44 64
116 1.98 20
117 3.36 34
121 3.61 36
133 1.74 17
134 3 30
135 99.99 999
136 9.81 98
149 2.01 20
150 33.91 339
151 3.86 39
192 7.75 78
//
system version 2.2.8-SNAPSHOT