ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011649
RECORD_TITLE: PROGESTERONE; 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$NAME: PROGESTERONE
CH$NAME: PREGN-4-ENE-3,20-DIONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₃₀O₂
CH$EXACT_MASS: 314.22458
CH$SMILES: O=C(C4)C=C(C3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(C(C)=O)C1
CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
CH$LINK: CAS 57-83-0
CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N
CH$LINK: COMPTOX DTXSID3022370

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$SPLASH: splash10-0229-3963000000-f35e3d9faf6b2ee87465
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
  18 2.19 22
  27 1.04 10
  29 1.42 14
  39 1.89 19
  41 5.84 58
  43 23.7 237
  53 3.17 32
  55 5.76 58
  65 2.01 20
  67 6.14 61
  69 1.83 18
  71 4.32 43
  77 6.34 63
  78 1.64 16
  79 10.11 101
  80 1.6 16
  81 6.9 69
  83 1.3 13
  84 3.77 38
  85 4.21 42
  91 11.68 117
  92 2.2 22
  93 9.07 91
  94 3.95 40
  95 8.72 87
  96 1.62 16
  97 2.38 24
  103 1.02 10
  105 9.23 92
  106 2.8 28
  107 9.71 97
  108 3.01 30
  109 7.34 73
  110 1.96 20
  111 2.63 26
  115 1.69 17
  117 3.54 35
  118 1.29 13
  119 6.62 66
  120 4.64 46
  121 8.02 80
  122 6.71 67
  123 8.93 89
  124 64.82 648
  125 7.96 80
  128 1.25 13
  129 1.9 19
  131 5.54 55
  132 3.8 38
  133 11.29 113
  134 6.77 68
  135 8.45 85
  136 4.64 46
  137 7.08 71
  138 2.84 28
  143 2.54 25
  144 1.41 14
  145 5.68 57
  146 2.9 29
  147 13.9 139
  148 4.84 48
  149 7.95 80
  150 1.8 18
  155 1.21 12
  157 2.52 25
  158 1.23 12
  159 5.89 59
  160 2.05 21
  161 3.97 40
  162 1.84 18
  163 2.83 28
  171 2.78 28
  172 2.59 26
  173 8.6 86
  174 3.95 40
  175 3.5 35
  176 1.95 20
  177 2.92 29
  178 1.35 14
  183 1.14 11
  185 3.05 31
  186 1.57 16
  187 7.47 75
  188 2.62 26
  189 2.28 23
  190 9.88 99
  191 20.58 206
  192 3.43 34
  197 1.22 12
  199 1.82 18
  200 1.32 13
  201 4.04 40
  202 2.44 24
  203 1.14 11
  211 4.44 44
  212 1.26 13
  213 2.29 23
  214 1.71 17
  215 2.47 25
  216 2.03 20
  225 1.7 17
  226 1.65 17
  227 5.34 53
  228 3.79 38
  229 37.95 380
  230 9.34 93
  231 4.46 45
  232 1.51 15
  239 1.81 18
  243 2.86 29
  244 15.99 160
  245 3.02 30
  253 3.45 35
  254 3.41 34
  255 1.04 10
  256 2.75 28
  257 4.9 49
  258 1.43 14
  270 1.52 15
  271 5.58 56
  272 62.94 629
  273 12.82 128
  274 1.39 14
  281 1.94 19
  286 2.09 21
  296 5.95 60
  297 1.79 18
  299 9.07 91
  300 2.11 21
  314 99.99 999
  315 24.65 247
  316 3.4 34
//