MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009971
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009971
RECORD_TITLE: S-(2,5-DIACETOXY-3,4,6-TRIMETHYL-PHENYLMETHYL)THIOACETATE; 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$NAME: S-(2,5-DIACETOXY-3,4,6-TRIMETHYL-PHENYLMETHYL)THIOACETATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H20O5S
CH$EXACT_MASS: 324.10314
CH$SMILES: CC(=O)SCc(c(C)1)c(OC(C)=O)c(C)c(C)c(OC(C)=O)1
CH$IUPAC: InChI=1S/C16H20O5S/c1-8-9(2)16(21-12(5)18)14(7-22-13(6)19)10(3)15(8)20-11(4)17/h7H2,1-6H3
CH$LINK: INCHIKEY
TWCQSTWNXKQUGO-UHFFFAOYSA-N
AC$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: splash10-01ox-2950000000-1146c973cf15c6acf4c7
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
39 0.9 9
41 0.6 6
43 46.6 466
53 0.33 3
54 0.2 2
65 0.5 5
67 1.4 14
77 0.14 1
79 1.3 13
85 0.2 2
91 4.2 42
93 0.05 1
105 0.6 6
107 2.7 27
119 0.2 2
121 0.56 6
122 1.3 13
134 0.3 3
135 4.7 47
136 0.51 5
137 1.4 14
151 2.3 23
152 1.3 13
153 0.13 1
163 2.8 28
164 99.99 999
165 46.4 464
166 0.59 6
179 0.5 5
180 0.2 2
181 0.9 9
195 0.19 2
196 1.6 16
197 14.2 142
198 35.3 353
199 0.45 5
200 1.6 16
205 0.2 2
206 0.5 5
207 1.36 14
208 1.4 14
239 2.2 22
240 74.2 742
241 1.05 11
242 3.9 39
282 42.7 427
283 6.7 67
284 0.23 2
324 4.7 47
//
system version 2.2.6-SNAPSHOT