MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003564
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003564
RECORD_TITLE: DI-LAURYL THIO-DI-PROPIONATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA
CH$NAME: DI-LAURYL THIO-DI-PROPIONATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C30H58O4S
CH$EXACT_MASS: 514.40558
CH$SMILES: C(CCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC)CCCC
CH$IUPAC: InChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
CH$LINK: INCHIKEY
GHKOFFNLGXMVNJ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2026999
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0a4l-9300000000-6e61cc9b097ca5c2eec0
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
27 6.42 64
28 7.17 72
29 19.57 196
41 40.56 406
42 7.63 76
43 89.9 899
54 2.12 21
55 99.99 999
56 15.61 156
57 71.59 716
60 2.31 23
61 2.65 27
67 3.78 38
68 5.17 52
69 31.11 311
70 8.99 90
71 33.34 333
73 12.69 127
74 4.98 50
81 4.78 48
82 7.76 78
83 18.77 188
84 5.63 56
85 16.81 168
87 3.82 38
88 3.92 39
89 24.37 244
95 3.41 34
96 4.24 42
97 10.87 109
98 3.47 35
99 3.48 35
105 14.79 148
106 7.02 70
107 4.36 44
111 5.23 52
113 2.74 27
114 8.72 87
115 4.02 40
119 6.4 64
127 2.19 22
132 24.95 250
133 5.91 59
134 3.61 36
142 10.46 105
143 37.99 380
144 3.85 39
159 4.72 47
160 5.63 56
161 28.36 284
166 4.04 40
168 2.27 23
178 39.78 398
179 9.94 99
180 2.25 23
241 3.24 32
273 4.71 47
274 2.86 29
300 2.04 20
328 3.29 33
329 11.98 120
330 2.43 24
346 16.65 167
347 6 60
514 13.78 138
515 4.69 47
//
system version 2.2.6-SNAPSHOT