MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010074
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010074
RECORD_TITLE: 6-ACETOXY-2,5,7,8-TETRAMETHYL-2-(2-PHENYLTHIOETHYL)-3,4-DIHYDRO-2H-1-BENZOPYRAN; 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$NAME: 6-ACETOXY-2,5,7,8-TETRAMETHYL-2-(2-PHENYLTHIOETHYL)-3,4-DIHYDRO-2H-1-BENZOPYRAN
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C23H28O3S
CH$EXACT_MASS: 384.17592
CH$SMILES: CC(=O)Oc(c(C)1)c(C)c(C2)c(OC(C)(CCSc(c3)cccc3)C2)c(C)1
CH$IUPAC: InChI=1S/C23H28O3S/c1-15-16(2)22-20(17(3)21(15)25-18(4)24)11-12-23(5,26-22)13-14-27-19-9-7-6-8-10-19/h6-10H,11-14H2,1-5H3
CH$LINK: INCHIKEY
XZRSZKHNRBOICQ-UHFFFAOYSA-N
AC$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: splash10-00l6-1819000000-a56bb094cfd05b571c6d
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
41 2.6 26
43 10.3 103
45 8 80
53 0.28 3
55 3 30
65 1 10
67 2 20
77 0.37 4
79 3.4 34
81 1.1 11
91 5.6 56
93 0.28 3
105 1.9 19
107 2.6 26
109 2.6 26
119 0.17 2
121 5.1 51
123 29.6 296
124 2.3 23
135 0.37 4
136 3.2 32
137 2.2 22
147 1 10
149 0.22 2
151 0.9 9
152 0.9 9
159 1 10
161 0.18 2
163 1.8 18
164 47.6 476
165 68.3 683
166 0.74 7
171 3 30
175 2.4 24
176 1.5 15
177 1.01 10
178 2.4 24
189 5 50
190 2.4 24
191 0.15 2
203 7.5 75
204 2.3 23
205 9.2 92
207 0.95 10
216 1 10
217 2.3 23
231 5.9 59
232 4.71 47
233 9 90
247 3.4 34
342 99.99 999
343 0.23 2
344 7.4 74
384 79.3 793
385 20.2 202
386 6.2 62
//