MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009653
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009653
RECORD_TITLE: ETHYL (4-METHYLTHIO)BENZOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: THE INSTITUTE OF SCIENTIFIC AND INDUSTRIALRESEARCH
LICENSE: CC BY-NC-SA
CH$NAME: ETHYL (4-METHYLTHIO)BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H12O2S
CH$EXACT_MASS: 196.05580
CH$SMILES: CCOC(=O)c(c1)ccc(SC)c1
CH$IUPAC: InChI=1S/C10H12O2S/c1-3-12-10(11)8-4-6-9(13-2)7-5-8/h4-7H,3H2,1-2H3
CH$LINK: INCHIKEY
URNLGRVTEGNSHT-UHFFFAOYSA-N
AC$INSTRUMENT: JEOL JMS-DX-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: splash10-0f6t-0900000000-69377e1b10f3e1e28645
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
29 1.2 12
44 2.6 26
45 4.6 46
57 0.12 1
77 1.5 15
79 3 30
91 1.2 12
105 0.18 2
108 1.7 17
119 2 20
122 1 10
123 0.56 6
124 1.7 17
125 1.2 12
136 1.8 18
149 0.14 1
151 84.7 847
152 12.8 128
153 5.3 53
168 2.15 22
169 2.1 21
170 1.1 11
181 2.2 22
182 0.17 2
196 99.99 999
197 12.4 124
198 5.7 57
//