ACCESSION: MSBNK-Antwerp_Univ-METOX_N108706_FB57
RECORD_TITLE: Progesterone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+
DATE: 2022.04.07
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1087

CH$NAME: Progesterone
CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₁H₃₀O₂
CH$EXACT_MASS: 314.2246
CH$SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
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$LINK: CHEBI 17026
CH$LINK: KEGG D00066
CH$LINK: LIPIDMAPS LMST02030159
CH$LINK: PUBCHEM CID:5994
CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N
CH$LINK: CHEMSPIDER 5773

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1696
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.155 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 315.2328
MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 277675
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1

PK$SPLASH: splash10-0a4j-9600000000-644081f8e42bf46cfd01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0502 C4H7O+ 1 71.0491 14.35
  77.0388 C6H5+ 1 77.0386 2.27
  79.0545 C6H7+ 1 79.0542 4.01
  80.0601 C6H8+ 1 80.0621 -24.59
  81.0705 C6H9+ 1 81.0699 7.76
  83.0485 C5H7O+ 1 83.0491 -7.86
  85.0647 C5H9O+ 1 85.0648 -1.4
  91.0543 C7H7+ 1 91.0542 1.18
  93.07 C7H9+ 1 93.0699 1.84
  94.0417 C6H6O+ 1 94.0413 3.72
  95.0496 C6H7O+ 1 95.0491 4.59
  95.0854 C7H11+ 1 95.0855 -1.45
  97.065 C6H9O+ 1 97.0648 2.41
  103.0531 C8H7+ 1 103.0542 -11.2
  105.0693 C8H9+ 1 105.0699 -5.4
  106.0771 C8H10+ 1 106.0777 -5.82
  107.0501 C7H7O+ 1 107.0491 8.77
  107.0861 C8H11+ 1 107.0855 5.28
  108.0566 C7H8O+ 1 108.057 -3.37
  109.0648 C7H9O+ 1 109.0648 -0.03
  111.08 C7H11O+ 1 111.0804 -3.89
  115.0521 C9H7+ 1 115.0542 -18.73
  117.0696 C9H9+ 1 117.0699 -2.34
  119.0858 C9H11+ 1 119.0855 2.1
  121.0657 C8H9O+ 1 121.0648 7.79
  121.1011 C9H13+ 1 121.1012 -0.27
  122.0714 C8H10O+ 1 122.0726 -10.27
  123.0798 C8H11O+ 1 123.0804 -5.1
  124.0866 C8H12O+ 1 124.0883 -13.11
  128.0602 C10H8+ 1 128.0621 -14.83
  129.069 C10H9+ 1 129.0699 -6.46
  131.0838 C10H11+ 1 131.0855 -12.9
  133.0999 C10H13+ 1 133.1012 -9.29
  135.0798 C9H11O+ 1 135.0804 -5.08
  135.1152 C10H15+ 1 135.1168 -11.8
  141.0683 C11H9+ 1 141.0699 -11.32
  142.0764 C11H10+ 1 142.0777 -9.06
  143.0862 C11H11+ 1 143.0855 4.99
  144.0918 C11H12+ 1 144.0934 -10.59
  145.1004 C11H13+ 1 145.1012 -5.34
  146.0733 C10H10O+ 1 146.0726 4.93
  147.117 C11H15+ 1 147.1168 1.36
  149.1907 C9H25O+ 1 149.19 4.75
  151.1104 C10H15O+ 1 151.1117 -8.87
  153.0669 C12H9+ 1 153.0699 -19.35
  154.0749 C12H10+ 1 154.0777 -18.28
  155.086 C12H11+ 1 155.0855 2.99
  156.0922 C12H12+ 1 156.0934 -7.25
  157.1017 C12H13+ 1 157.1012 3.36
  158.1102 C12H14+ 1 158.109 7.36
  159.1163 C12H15+ 1 159.1168 -3.21
  167.0854 C13H11+ 1 167.0855 -0.51
  168.0931 C13H12+ 1 168.0934 -1.44
  169.1052 C13H13+ 1 169.1012 23.67
  171.1205 C13H15+ 1 171.1168 21.56
  173.1305 C13H17+ 1 173.1325 -11.35
  181.1011 C14H13+ 1 181.1012 -0.26
  183.1156 C14H15+ 1 183.1168 -6.96
  187.1103 C13H15O+ 1 187.1117 -7.65
  198.1373 C15H18+ 1 198.1403 -14.91
  199.1432 C15H19+ 1 199.1481 -24.93
  228.1846 C17H24+ 1 228.1873 -11.77
  239.1826 C18H23+ 1 239.1794 13.45
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  71.0502 701 34
  77.0388 2831.2 140
  79.0545 7452.3 369
  80.0601 251.9 12
  81.0705 5187.6 257
  83.0485 747.1 37
  85.0647 240 11
  91.0543 1661.6 82
  93.07 2100.8 104
  94.0417 371.4 18
  95.0496 298.1 14
  95.0854 1985.5 98
  97.065 20133.5 999
  103.0531 146 7
  105.0693 2031.9 100
  106.0771 263.7 13
  107.0501 595.9 29
  107.0861 320.2 15
  108.0566 117.3 5
  109.0648 18578.6 921
  111.08 181.6 9
  115.0521 133.9 6
  117.0696 628.9 31
  119.0858 1480.7 73
  121.0657 324.4 16
  121.1011 471.8 23
  122.0714 75.6 3
  123.0798 915 45
  124.0866 50.9 2
  128.0602 56 2
  129.069 211.8 10
  131.0838 476.2 23
  133.0999 935.2 46
  135.0798 79 3
  135.1152 90.2 4
  141.0683 161.5 8
  142.0764 201 9
  143.0862 193 9
  144.0918 102.3 5
  145.1004 590.9 29
  146.0733 92.1 4
  147.117 283.4 14
  149.1907 28.1 1
  151.1104 107.8 5
  153.0669 116.4 5
  154.0749 106.1 5
  155.086 539.4 26
  156.0922 150.9 7
  157.1017 735.5 36
  158.1102 207.1 10
  159.1163 208.8 10
  167.0854 114 5
  168.0931 177.9 8
  169.1052 29.1 1
  171.1205 321 15
  173.1305 282.8 14
  181.1011 33.7 1
  183.1156 71.9 3
  187.1103 89.2 4
  198.1373 80.1 3
  199.1432 159.1 7
  228.1846 77.6 3
  239.1826 98.2 4
//