MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007275
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007275
RECORD_TITLE: METHYL 5-METHYLTHIO-3-OXOPENTANOATE; 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$NAME: METHYL 5-METHYLTHIO-3-OXOPENTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H12O3S
CH$EXACT_MASS: 176.05071
CH$SMILES: COC(=O)CC(=O)CCSC
CH$IUPAC: InChI=1S/C7H12O3S/c1-10-7(9)5-6(8)3-4-11-2/h3-5H2,1-2H3
CH$LINK: INCHIKEY
BUQCLWBTCPWQHB-UHFFFAOYSA-N
AC$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: splash10-05p6-9400000000-72787503eff2509119d7
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
40 2 20
41 10.3 103
42 5.5 55
43 99.99 999
44 4.5 45
45 11.2 112
47 8.1 81
48 0.58 6
55 28.4 284
56 5.4 54
57 27.6 276
58 1.47 15
59 19.8 198
60 1.8 18
61 38.8 388
62 0.2 2
69 11.2 112
71 8.9 89
73 3.5 35
74 1.72 17
75 44 440
76 1.8 18
77 2 20
82 0.29 3
83 9.7 97
84 3.5 35
85 54.3 543
86 0.54 5
87 9.4 94
88 18.1 181
96 2.3 23
97 1.98 20
98 21.6 216
99 7.5 75
100 2.8 28
101 4.14 41
102 4 40
103 16.4 164
107 3.4 34
113 0.21 2
116 7.1 71
117 72.4 724
118 10.9 109
125 0.4 4
127 4.6 46
128 2.6 26
129 32.8 328
130 0.37 4
133 3.5 35
143 2.1 21
144 2 20
145 0.43 4
158 24.1 241
159 9.2 92
160 2 20
161 0.34 3
176 21.6 216
177 1.8 18
178 0.8 8
//