MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002964
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002964
RECORD_TITLE: (22R,25S)-22,26-EPIMINO-5ALPHA-CHOLESTAN-3BETA-OL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA
CH$NAME: (22R,25S)-22,26-EPIMINO-5ALPHA-CHOLESTAN-3BETA-OL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C27H47NO
CH$EXACT_MASS: 401.36577
CH$SMILES: C(C3(C)4)CC(C(C(CCC4([H])C([H])(C)C([H])(C5)NCC([H])(C)C5)3[H])([H])2)([H])C(C)(C([H])1CC2)CCC(C1)([H])O
CH$IUPAC: InChI=1S/C27H47NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h17-25,28-29H,5-16H2,1-4H3/t17-,18-,19-,20-,21-,22+,23-,24-,25+,26-,27+/m0/s1
CH$LINK: INCHIKEY
ITXLZVVZOJDDNX-ZBOQGUEPSA-N
AC$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$SPLASH: splash10-0002-9000000000-b8fdf3f658396afc84d9
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
53 0.9 9
54 0.5 5
55 4.2 42
56 0.36 4
57 1.3 13
58 0.4 4
67 3 30
68 0.13 1
69 2.4 24
70 1.5 15
71 0.4 4
77 0.09 1
79 2.7 27
80 0.5 5
81 3.7 37
82 0.15 2
83 0.7 7
91 1.8 18
93 2.2 22
94 0.08 1
95 2 20
96 2.4 24
97 1.3 13
98 99.99 999
99 9 90
100 0.5 5
105 1.4 14
107 0.19 2
108 0.7 7
109 0.9 9
110 0.5 5
111 0.11 1
112 0.5 5
119 0.7 7
121 0.8 8
124 0.07 1
125 1.2 12
126 0.7 7
145 0.3 3
147 0.04 0
150 0.3 3
159 0.3 3
161 0.4 4
384 0.01 0
385 0.1 1
386 0.2 2
387 0.1 1
398 0.01 0
399 0.1 1
400 0.3 3
401 0.1 1
402 0.1 1
//