ACCESSION: MSBNK-RIKEN_NPDepo-CB000367
RECORD_TITLE: Progesterone; 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$NAME: Progesterone
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₁H₃₀O₂
CH$EXACT_MASS: 314.4721
CH$SMILES: CC(=O)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C
CH$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: CHEMSPIDER 5773
CH$LINK: INCHIKEY RJKFOVLPORLFTN-KKINBUFLSA-N
CH$LINK: PUBCHEM CID:44135692

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$SPLASH: splash10-02t9-0109000000-edd20db2c8d8d0634ce4
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
  100.6000 331569.0313 38
  100.7000 458320.5625 53
  100.8000 665100.4375 77
  100.9000 582314.1875 67
  101.0000 465374.0625 54
  101.1000 469033.4375 54
  101.2000 357820.9375 41
  101.3000 219561.0938 25
  108.5000 574147.0625 67
  108.6000 1026686.9375 120
  108.7000 1210396.7500 142
  108.8000 1204722.2500 141
  108.9000 1211669.8750 142
  109.0000 1254468.1250 147
  109.1000 1287561.7500 151
  109.2000 1050499.0000 123
  109.3000 982933.7500 115
  109.4000 861008.2500 101
  109.5000 481284.3125 56
  122.9000 201476.4844 22
  215.1000 195112.3906 22
  254.8000 204923.7188 23
  255.0000 195960.9375 22
  255.2000 201370.4219 22
  278.7000 204817.6250 23
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  279.1000 260874.6719 29
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  279.4000 207840.5781 23
  279.5000 192195.5469 21
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  315.0000 8439525.0000 999
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  356.9000 216697.2500 24
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  357.3000 200097.5938 22
  628.7000 391815.8125 45
  628.8000 1088153.6250 127
  628.9000 799382.7500 93
  629.0000 738340.5000 86
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  629.6000 302559.4688 34
  629.7000 264056.7188 30
  629.8000 243055.1719 27
  629.9000 336023.9375 38
  630.0000 374526.7188 43
  630.1000 376276.7813 43
  630.2000 304521.7500 35
  630.3000 318522.7188 36
  630.4000 279807.9063 32
  630.5000 220091.4531 25
//