MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010944
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010944
RECORD_TITLE: BETA-SITOSTEROL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, INSTITUTE FOR CHEMICAL REACTION SCIENCE TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: BETA-SITOSTEROL
CH$NAME: STIGMAST-5-EN-3BETA-OL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C29H50O
CH$EXACT_MASS: 414.38617
CH$SMILES: CC(C4([H])C(CCC([H])(CC)C(C)C)([H])C)(C([H])3CC4)CCC(C([H])23)([H])C(C)(C1=CC2)CCC(C1)O
CH$IUPAC: InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
CH$LINK: CAS
83-46-5
CH$LINK: INCHIKEY
KZJWDPNRJALLNS-VJSFXXLFSA-N
CH$LINK: COMPTOX
DTXSID5022481
AC$INSTRUMENT: JEOL JMS-DX-300
AC$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$SPLASH: splash10-0a4l-9601000000-edade780f6cfb8ddc7d1
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
41 50.64 506
42 7.48 75
43 99.99 999
53 8.05 81
55 62.84 628
57 55.46 555
67 29.1 291
69 36.07 361
71 28.4 284
77 9.42 94
79 29.29 293
81 43.16 432
83 17.77 178
85 22.37 224
91 27.33 273
92 7.6 76
93 30.63 306
94 10.84 108
95 39.88 399
97 13.75 138
105 31.71 317
106 9.9 99
107 39.86 399
108 11.42 114
109 20.68 207
111 10.34 103
117 10.04 100
119 13.19 132
120 18.76 188
121 21.01 210
123 11.21 112
125 8.53 85
131 15.55 156
133 21.37 214
134 9.17 92
135 17.65 177
143 10.62 106
145 27.92 279
146 7.84 78
147 17.06 171
149 11.05 111
157 7.74 77
158 9.58 96
159 20.59 206
160 13.19 132
161 20.49 205
163 17.51 175
173 10.6 106
178 12.16 122
199 7.4 74
213 19.88 199
231 13.81 138
255 16.54 165
273 16.6 166
302 9.51 95
303 29.58 296
304 7.86 79
329 23.08 231
//