MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009675
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009675
RECORD_TITLE: (4-METHYLTHIO)BENZYL 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$NAME: (4-METHYLTHIO)BENZYL BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H14O2S
CH$EXACT_MASS: 258.07145
CH$SMILES: CSc(c1)ccc(COC(=O)c(c2)cccc2)c1
CH$IUPAC: InChI=1S/C15H14O2S/c1-18-14-9-7-12(8-10-14)11-17-15(16)13-5-3-2-4-6-13/h2-10H,11H2,1H3
CH$LINK: INCHIKEY
PXRPPQZOKMHYRY-UHFFFAOYSA-N
AC$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: splash10-0a4r-2930000000-e295d1d16a8148b4aadd
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
27 1.4 14
39 4 40
44 3 30
45 0.81 8
47 1.2 12
50 5.8 58
51 19.5 195
52 0.2 2
63 3.6 36
64 1 10
65 2.7 27
69 0.21 2
74 1.1 11
75 1.3 13
76 2.7 27
77 4.73 47
78 13.9 139
79 3.8 38
89 7.5 75
90 0.19 2
91 9.1 91
92 1 10
105 80.7 807
106 0.8 8
108 2.1 21
109 5.8 58
110 2.8 28
121 1.55 16
122 24.8 248
123 4.6 46
124 2 20
125 0.35 4
135 19.3 193
136 13.7 137
137 99.99 999
138 1.15 12
139 5 50
151 4.8 48
152 5.7 57
153 0.48 5
154 1.5 15
258 94.8 948
259 16.8 168
260 6.1 61
//