MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003553
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003553
RECORD_TITLE: N,N'-HEXAMETHYLENE BIS(3,5-DI-TERT-BUTYL-4-HYDROXYHYDROCINNAMIDE); 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$NAME: N,N'-HEXAMETHYLENE BIS(3,5-DI-TERT-BUTYL-4-HYDROXYHYDROCINNAMIDE)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H64N2O4
CH$EXACT_MASS: 636.48661
CH$SMILES: C(CCCCNC(CCc(c2)cc(C(C)(C)C)c(O)c(C(C)(C)C)2)=O)CNC(CCc(c1)cc(C(C)(C)C)c(O)c(C(C)(C)C)1)=O
CH$IUPAC: InChI=1S/C40H64N2O4/c1-37(2,3)29-23-27(24-30(35(29)45)38(4,5)6)17-19-33(43)41-21-15-13-14-16-22-42-34(44)20-18-28-25-31(39(7,8)9)36(46)32(26-28)40(10,11)12/h23-26,45-46H,13-22H2,1-12H3,(H,41,43)(H,42,44)
CH$LINK: INCHIKEY
OKOBUGCCXMIKDM-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5044233
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: splash10-0pbi-9864023000-3ed63690c2ee4e63e848
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
29 10.5 105
30 19.27 193
41 22.64 226
43 12.29 123
44 6.37 64
55 21.06 211
56 6.85 69
57 99.99 999
58 6.24 62
69 5.93 59
72 6.79 68
81 3.16 32
83 5.16 52
86 17.49 175
87 2.58 26
91 3.43 34
97 3.28 33
98 28.65 287
99 2.92 29
100 52.73 527
101 5.99 60
105 4.67 47
107 7.14 71
115 3.38 34
117 26.15 262
119 5.36 54
121 4.9 49
128 8.38 84
129 5.04 50
131 3.24 32
133 4.74 47
141 2.21 22
142 3.45 35
143 14.02 140
144 4.64 46
145 4.92 49
147 19.66 197
148 2.39 24
149 3.04 30
157 3.79 38
158 3.07 31
159 12.01 120
160 2.6 26
161 11.39 114
162 2.53 25
163 12.15 122
173 3.68 37
175 4.59 46
176 2.65 27
177 3.26 33
181 3.55 36
185 3.14 31
187 8.11 81
188 3.35 34
189 5.52 55
201 5.37 54
203 28.58 286
204 6 60
205 2.52 25
206 2.27 23
216 2.21 22
217 20.37 204
218 4.72 47
219 39.15 392
220 8.11 81
232 10.51 105
233 6.6 66
234 2.73 27
245 2.93 29
248 2.92 29
259 31.48 315
260 10.49 105
262 4.77 48
263 2.41 24
265 2.52 25
275 4.26 43
276 4.28 43
277 2 20
288 2.48 25
290 5.16 52
291 4.94 49
302 2.16 22
303 3.06 31
304 3.43 34
305 11.93 119
306 2.98 30
319 5.01 50
320 3.38 34
321 19.47 195
322 4.27 43
346 3.75 38
347 7.63 76
348 2.19 22
358 2.25 23
359 3.07 31
360 2.34 23
361 7.44 74
362 3.73 37
375 4.02 40
376 17.13 171
377 15.65 157
378 3.91 39
418 4.97 50
474 2.75 28
523 2.06 21
524 6.86 69
525 2.48 25
529 26.76 268
565 2.25 23
580 21.96 220
581 7.51 75
621 2.14 21
636 72.41 724
637 30.34 303
638 7.03 70
//
system version 2.2.4-SNAPSHOT