MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000755
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000755
RECORD_TITLE: 7-OXO-8-(PHENYLTHIO)BICYCLO(4.2.0)OCTANE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ITO S, DEPT. OF CHEM., TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: 7-OXO-8-(PHENYLTHIO)BICYCLO(4.2.0)OCTANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H16OS
CH$EXACT_MASS: 232.09219
CH$SMILES: c(c3)ccc(c3)SC(C(=O)1)C(C2)C(CCC2)1
CH$IUPAC: InChI=1S/C14H16OS/c15-13-11-8-4-5-9-12(11)14(13)16-10-6-2-1-3-7-10/h1-3,6-7,11-12,14H,4-5,8-9H2
CH$LINK: INCHIKEY
GNHINNRRWCHFTJ-UHFFFAOYSA-N
AC$INSTRUMENT: HITACHI M-52
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 25 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0f6t-9350000000-82777858ed1d4741ef3a
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
28 10 100
41 10 100
45 5.5 55
53 0.32 3
54 2.5 25
55 9.2 92
65 2 20
66 0.53 5
67 19.4 194
77 7.9 79
78 4.8 48
79 1.71 17
80 2.9 29
81 4 40
85 4.3 43
91 0.67 7
93 7.2 72
94 32.4 324
95 99.99 999
96 0.63 6
105 7.6 76
109 6.9 69
110 15.8 158
111 0.26 3
115 4.2 42
116 4.3 43
121 10.5 105
122 1.1 11
123 12.8 128
124 2 20
126 2 20
127 0.25 3
129 2.2 22
134 2.1 21
135 4.4 44
136 0.85 9
147 5 50
149 2.8 28
150 7.8 78
175 0.31 3
190 2.8 28
203 2.5 25
204 82.4 824
205 1.25 13
206 7.3 73
232 29.7 297
233 5 50
234 2.5 25
//