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
//