ACCESSION: MSBNK-RIKEN_NPDepo-CB000366
RECORD_TITLE: Cortisone; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Animal, Pregnanes

CH$NAME: Cortisone
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₁H₂₈O₅
CH$EXACT_MASS: 360.4543
CH$SMILES: C[C@]12CC(=O)C3C(CCC4=CC(=O)CC[C@@]43C)C1CC[C@]2(O)C(=O)CO
CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14?,15?,18?,19-,20-,21-/m0/s1
CH$LINK: CAS 53-06-5
CH$LINK: CHEMSPIDER 193441
CH$LINK: INCHIKEY MFYSYFVPBJMHGN-BDQMTFAOSA-N
CH$LINK: PUBCHEM CID:6708812

AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0009100100-dbc3750efef01b3716aa
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
  100.4000 188313.4219 47
  100.5000 228333.0000 57
  100.6000 631445.0625 160
  100.7000 234283.3438 58
  100.8000 245484.1875 61
  100.9000 283053.5625 71
  101.0000 127759.1094 31
  101.1000 110491.1719 27
  101.2000 91006.5313 22
  137.1000 86339.5000 21
  137.2000 96373.5391 23
  148.6000 105590.8750 25
  162.6000 158327.9844 39
  162.7000 204414.6250 51
  162.8000 208731.5625 52
  162.9000 161011.4844 40
  163.0000 199047.5469 49
  163.1000 160194.7656 39
  163.2000 145260.3594 36
  163.3000 106174.2344 26
  163.4000 112358.0234 27
  342.8000 94390.0625 23
  343.0000 96140.2031 23
  343.1000 93106.6406 22
  343.2000 98006.9922 24
  346.4000 88206.2969 21
  346.5000 319689.4688 80
  346.6000 475567.1875 120
  346.7000 614060.5000 155
  346.8000 656996.8750 166
  346.9000 547905.8125 138
  347.0000 477667.4063 121
  347.1000 543822.1250 137
  347.2000 517920.2500 131
  347.3000 519670.3750 131
  347.4000 434847.6875 110
  347.5000 221565.7813 55
  347.6000 161244.8438 40
  347.7000 151794.1563 37
  347.8000 140009.9844 34
  347.9000 117141.6875 28
  348.0000 129975.9453 32
  348.1000 218298.9375 54
  348.2000 116441.6328 28
  348.3000 103140.6875 25
  360.3000 352825.2188 89
  360.4000 2001676.2500 510
  360.5000 2546082.0000 649
  360.6000 3041600.2500 776
  360.7000 3298985.2500 841
  360.8000 3507483.2500 895
  360.9000 3489515.5000 890
  361.0000 3569554.5000 910
  361.1000 3479482.2500 887
  361.2000 3771986.0000 962
  361.3000 3914096.0000 999
  361.4000 2712693.5000 692
  361.5000 1708705.2500 435
  361.6000 1363814.0000 347
  361.7000 1239321.8750 315
  361.8000 1087527.6250 276
  361.9000 1193001.7500 303
  362.0000 1077493.5000 274
  362.1000 1075043.5000 273
  362.2000 1015072.4375 258
  362.3000 1016005.6875 258
  362.4000 921382.4375 234
  362.5000 514420.0938 130
  362.6000 248517.7500 62
  362.7000 224249.3125 56
  362.8000 211065.0625 52
  362.9000 253651.4219 63
  363.0000 199980.9219 50
  363.1000 215615.3906 54
  363.2000 179912.8281 44
  363.3000 154244.3125 38
  363.4000 172562.3125 43
  401.5000 279553.2813 70
  401.6000 485601.3438 123
  401.7000 571590.6875 145
  401.8000 649062.9375 164
  401.9000 641129.0000 162
  402.0000 603909.7500 153
  402.1000 579991.4375 147
  402.2000 629928.3125 159
  402.3000 564823.6250 143
  402.4000 464016.3750 117
  402.5000 263218.8125 66
  402.6000 147127.1719 36
  402.7000 144676.9844 35
  402.8000 156461.1719 38
  402.9000 191463.6563 47
  403.0000 132076.0938 32
  403.1000 137209.7813 34
  403.2000 123092.1172 30
  403.3000 121575.3438 30
  706.8000 86456.1641 21
  706.9000 106174.2578 26
  707.0000 95673.4922 23
  707.2000 109791.1563 27
  720.5000 233816.7031 58
  720.6000 335323.9688 84
  720.7000 405212.2188 102
  720.8000 498435.5313 126
  720.9000 528304.3750 133
  721.0000 541955.3750 137
  721.1000 517220.2813 131
  721.2000 501935.8438 127
  721.3000 484667.8750 122
  721.4000 369159.6875 93
  721.5000 255284.8750 64
  721.6000 237550.2656 59
  721.7000 222032.5469 55
  721.8000 211415.1094 53
  721.9000 222149.1875 55
  722.0000 260418.5469 65
  722.1000 253068.0313 63
  722.2000 236033.5156 59
  722.3000 173145.6875 43
  722.4000 169762.1250 42
  722.5000 87506.2500 21
//