MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007279
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007279
RECORD_TITLE: METHYL 3-OXO-5-PROPYLTHIOPENTANOATE; 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$NAME: METHYL 3-OXO-5-PROPYLTHIOPENTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H16O3S
CH$EXACT_MASS: 204.08202
CH$SMILES: CCCSCCC(=O)CC(=O)OC
CH$IUPAC: InChI=1S/C9H16O3S/c1-3-5-13-6-4-8(10)7-9(11)12-2/h3-7H2,1-2H3
CH$LINK: INCHIKEY
JFBJRVFKIJIGDL-UHFFFAOYSA-N
AC$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: splash10-0ug1-9810000000-8cbd7800106baceec80c
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
40 7.2 72
41 15.6 156
42 24 240
43 6.67 67
44 8.4 84
45 5.4 54
46 2.4 24
47 0.9 9
55 53.3 533
56 9 90
57 24 240
58 1.74 17
59 17.4 174
60 10.2 102
61 27.6 276
69 0.72 7
70 8.4 84
71 9.6 96
73 6 60
74 1.44 14
75 22.8 228
76 14.4 144
82 4.2 42
83 0.84 8
84 3.6 36
85 41.3 413
86 4.2 42
87 2.7 27
88 14.4 144
89 53.3 533
90 5.4 54
96 0.36 4
97 40.7 407
98 45.5 455
99 6 60
100 0.42 4
101 53.3 533
102 13.2 132
103 63.3 633
105 0.3 3
113 4.8 48
116 3.6 36
117 40.7 407
118 0.24 2
119 6 60
125 3 30
127 17.4 174
128 0.72 7
129 99.99 999
130 37.2 372
131 24 240
133 0.3 3
143 3.6 36
145 6.6 66
157 6 60
159 1.74 17
160 2.4 24
161 25.2 252
164 6.6 66
173 0.84 8
186 36 360
204 53.3 533
205 11.4 114
206 4.8 48
//
system version 2.2.8-SNAPSHOT