MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011654
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011654
RECORD_TITLE: STIGMASTEROL ACETATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: STIGMASTEROL ACETATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C31H50O2
CH$EXACT_MASS: 454.38108
CH$SMILES: C(C31[H])CC(C4(C(C=CC([H])(C(C)C)CC)([H])C)[H])(C(CC4)(C1([H])CC=C(C3(C)2)CC([H])(CC2)OC(C)=O)[H])C
CH$IUPAC: InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-11,20-21,23,25-29H,8,12-19H2,1-7H3/b10-9+/t21-,23-,25+,26+,27-,28+,29+,30+,31-/m1/s1
CH$LINK: INCHIKEY
IZEUIYYDWBKERE-ZRODXFKISA-N
AC$INSTRUMENT: HITACHI M-2500
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0006-4539000000-122d14c7e2f191729d0c
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
18 1.05 11
41 2.82 28
43 3.71 37
55 9.36 94
57 1.86 19
67 3.85 39
69 6.65 67
71 1.28 13
77 1.06 11
79 3.23 32
81 11.66 117
82 1.04 10
83 9.47 95
91 3.83 38
93 4.84 48
94 1 10
95 4.65 47
97 4.75 48
105 4.87 49
106 1.08 11
107 4.84 48
108 1.1 11
109 3.43 34
117 1.77 18
119 3.47 35
120 2.17 22
121 3.19 32
123 2.08 21
129 1.02 10
131 2.94 29
133 6.49 65
134 1.17 12
135 2.96 30
137 1.25 13
139 1.78 18
143 2.68 27
144 1.03 10
145 7.34 73
146 4.55 46
147 5.54 55
148 1.06 11
149 1.75 18
157 3.22 32
158 2.39 24
159 5.56 56
160 1.64 16
161 3.58 36
171 1.06 11
173 2.1 21
175 1.66 17
185 1.17 12
187 1.17 12
189 1.54 15
199 1.85 19
201 1.21 12
211 1.64 16
213 4.24 42
214 1.22 12
227 1.07 11
228 4.69 47
229 1.44 14
253 5.05 51
254 3.62 36
255 21.79 218
256 4.58 46
257 1 10
267 1.39 14
281 1.99 20
282 4.34 43
283 2.79 28
286 1 10
296 1.25 13
351 8.36 84
352 3.11 31
379 3.82 38
380 1.67 17
382 3.43 34
394 99.99 999
395 35.97 360
396 7.33 73
397 1.12 11
//