MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003562
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003562
RECORD_TITLE: HEXAMETHYLENEGLYCOL BIS(BETA-(3,5-DI-TERT-BUTYL-4-HYDROXYPHENYL)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$NAME: HEXAMETHYLENEGLYCOL BIS(BETA-(3,5-DI-TERT-BUTYL-4-HYDROXYPHENYL)PROPIONATE)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H62O6
CH$EXACT_MASS: 638.45464
CH$SMILES: O(C(=O)CCc(c2)cc(c(c2C(C)(C)C)O)C(C)(C)C)CCCCCCOC(=O)CCc(c1)cc(c(c1C(C)(C)C)O)C(C)(C)C
CH$IUPAC: InChI=1S/C40H62O6/c1-37(2,3)29-23-27(24-30(35(29)43)38(4,5)6)17-19-33(41)45-21-15-13-14-16-22-46-34(42)20-18-28-25-31(39(7,8)9)36(44)32(26-28)40(10,11)12/h23-26,43-44H,13-22H2,1-12H3
CH$LINK: INCHIKEY
ZVVFVKJZNVSANF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0027985
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: splash10-0aor-8492001000-ac02f34477263eb90529
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
29 7.19 72
41 23.76 238
43 10.77 108
55 48.67 487
56 2.37 24
57 99.99 999
58 4.51 45
69 4.82 48
81 6.25 63
83 20.67 207
91 2.32 23
99 2.02 20
101 2.62 26
105 2.41 24
107 3.16 32
119 2.66 27
121 3.09 31
129 3.37 34
131 2.37 24
133 2.95 30
143 2.55 26
145 3.11 31
147 18.19 182
148 2.19 22
149 6.35 64
159 2.54 25
161 11.79 118
163 17.06 171
167 2.09 21
173 2.04 20
175 3.81 38
176 4.01 40
177 2.19 22
185 2.91 29
187 7.27 73
189 10.77 108
201 3.34 33
203 42 420
204 8.79 88
205 6.69 67
207 2.61 26
217 11.41 114
218 2.96 30
219 95.17 952
220 16.04 160
221 2.29 23
232 6 60
233 4.42 44
245 3.82 38
259 18.41 184
260 10.2 102
261 3.28 33
263 4 40
278 2.82 28
297 2.84 28
304 25.51 255
305 11.85 119
312 4.98 50
322 12.91 129
323 2.57 26
360 4.42 44
378 15.74 157
379 4.18 42
421 4.6 46
455 4.68 47
470 5.52 55
476 7.97 80
526 7.48 75
527 2.55 26
532 3.89 39
582 3.89 39
638 24.69 247
639 10.87 109
640 2.54 25
//
system version 2.2.8-SNAPSHOT