MassBank Record: JP000028



 STIGMAST-5-ENE-3BETA-OL; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP000028
RECORD_TITLE: STIGMAST-5-ENE-3BETA-OL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

CH$NAME: STIGMAST-5-ENE-3BETA-OL CH$NAME: BETA-SITOSTEROL CH$COMPOUND_CLASS: N/A CH$FORMULA: C29H50O CH$EXACT_MASS: 414.38617 CH$SMILES: C(C1=4)C(O)CCC(C)1C(C(CC4)3[H])(CCC(C)(C32[H])C(CC2)C(C)CCC(C(C)C)CC)[H] CH$IUPAC: InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
AC$INSTRUMENT: VARIAN MAT-44 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: splash10-0aor-9810000000-ab4d6cb3490b23c5cb70 PK$NUM_PEAK: 118 PK$PEAK: m/z int. rel.int. 53 6.81 68 54 7.15 72 55 99.99 999 56 18.48 185 57 93.95 940 58 5.62 56 60 10.39 104 65 4.42 44 66 5.53 55 67 48.63 486 68 22.14 221 69 92.67 927 70 17.88 179 71 47.61 476 72 4.08 41 73 10.39 104 77 10.22 102 78 5.45 55 79 36.03 360 80 17.03 170 81 77.17 772 82 26.06 261 83 41.48 415 84 16.95 170 85 31 310 91 32.96 330 92 11.92 119 93 41.31 413 94 22.65 227 95 62.18 622 96 21.97 220 97 36.45 365 98 13.54 135 99 9.62 96 104 6.21 62 105 40.03 400 106 17.63 176 107 53.49 535 108 29.38 294 109 36.96 370 110 14.73 147 111 21.97 220 112 4.94 49 113 4.51 45 115 5.02 50 117 10.05 101 118 9.71 97 119 27.08 271 120 22.48 225 121 33.9 339 122 19.5 195 123 25.55 256 124 16.18 162 125 12.77 128 127 5.19 52 128 7.15 72 129 10.56 106 130 6.04 60 131 15.67 157 132 8.43 84 133 24.36 244 134 15.84 158 135 27.42 274 136 16.6 166 137 15.92 159 138 8.51 85 139 5.11 51 143 10.73 107 144 8.94 89 145 23.42 234 146 10.73 107 147 22.31 223 148 13.2 132 149 22.48 225 150 5.62 56 151 8 80 157 9.02 90 158 9.79 98 159 19.67 197 160 15.92 159 161 22.4 224 162 8.43 84 163 19.84 198 164 5.79 58 165 13.37 134 166 6.89 69 171 8.26 83 173 11.49 115 174 4.85 49 175 7.32 73 177 7.58 76 178 13.28 133 179 4.34 43 185 8 80 187 6.89 69 189 5.19 52 191 7.06 71 199 7.41 74 201 6.21 62 205 4.08 41 152 5.19 52 213 16.26 163 214 4.85 49 215 21.55 216 216 9.45 95 217 6.98 70 229 4.77 48 231 10.22 102 232 4.17 42 233 19.93 199 234 15.41 154 255 10.3 103 273 7.41 74 303 6.04 60 329 7.15 72 396 2.72 27 414 8.43 84 415 2.69 27 //