MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002450
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002450
RECORD_TITLE: (4S,5S)-2,2-DIMETHYL-4,5-BIS(TOSYLOXYMETHYL)-1,3-DIOXOLANE; 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$NAME: (4S,5S)-2,2-DIMETHYL-4,5-BIS(TOSYLOXYMETHYL)-1,3-DIOXOLANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H26O8S2
CH$EXACT_MASS: 470.10691
CH$SMILES: Cc(c3)ccc(c3)S(=O)(=O)OCC([H])(O1)C([H])(COS(=O)(=O)c(c2)ccc(C)c2)OC(C)(C)1
CH$IUPAC: InChI=1S/C21H26O8S2/c1-15-5-9-17(10-6-15)30(22,23)26-13-19-20(29-21(3,4)28-19)14-27-31(24,25)18-11-7-16(2)8-12-18/h5-12,19-20H,13-14H2,1-4H3/t19-,20-/m0/s1
CH$LINK: INCHIKEY
KPFDKWNWYAXRNJ-PMACEKPBSA-N
AC$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: splash10-0a4i-5920400000-e7409cde3454571e2fee
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
39 1.7 17
41 4.8 48
42 3.1 31
43 3.86 39
44 4.8 48
45 2.5 25
55 9 90
56 0.34 3
57 8.7 87
58 11.2 112
59 2.2 22
60 0.31 3
65 2.5 25
67 2 20
68 2.8 28
69 3.71 37
70 4.5 45
71 4.5 45
73 4.8 48
79 0.36 4
81 4.2 42
82 3.1 31
83 3.6 36
84 0.45 5
85 5 50
91 41.4 414
92 3.9 39
95 0.98 10
97 3.4 34
105 2.2 22
107 3.6 36
108 0.7 7
109 2 20
111 6.7 67
113 38.6 386
114 0.28 3
115 5.9 59
121 2.2 22
123 3.9 39
124 1.43 14
125 3.6 36
126 27.1 271
127 6.2 62
129 5.57 56
130 3.1 31
136 2.2 22
137 2.5 25
139 0.2 2
141 3.1 31
149 9.3 93
155 88.6 886
156 1.15 12
157 6.7 67
172 2.8 28
173 1.7 17
204 0.53 5
213 5.6 56
227 47.1 471
228 3.9 39
229 0.17 2
241 8.1 81
285 10.9 109
455 99.99 999
456 2.29 23
457 10.9 109
458 2.2 22
//
system version 2.2.8-SNAPSHOT