ACCESSION: MSBNK-Eawag-EQ325503
RECORD_TITLE: Progesterone; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Vogler B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3255

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$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₃₀O₂
CH$EXACT_MASS: 314.22458
CH$SMILES: O=C4\C=C2/[C@]([C@H]1CC[C@@]3([C@@H](C(=O)C)CC[C@H]3[C@@H]1CC2)C)(C)CC4
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$LINK: HMDB HMDB01830
CH$LINK: KEGG C00410
CH$LINK: LIPIDMAPS LMST02030159
CH$LINK: PUBCHEM CID:5994
CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N
CH$LINK: CHEMSPIDER 5773
CH$LINK: COMPTOX DTXSID3022370

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 315.232
MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-052b-6910000000-5e26497eb2d0150a30ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0543 C5H7+ 1 67.0542 0.8
  69.0335 C4H5O+ 1 69.0335 0.42
  69.0699 C5H9+ 1 69.0699 0.19
  71.0492 C4H7O+ 1 71.0491 0.83
  79.0543 C6H7+ 1 79.0542 0.42
  81.0699 C6H9+ 1 81.0699 0.29
  83.0492 C5H7O+ 1 83.0491 0.47
  83.0855 C6H11+ 1 83.0855 0.16
  85.0649 C5H9O+ 1 85.0648 0.69
  91.0542 C7H7+ 1 91.0542 -0.73
  93.0699 C7H9+ 1 93.0699 0.36
  95.0492 C6H7O+ 1 95.0491 0.3
  95.0855 C7H11+ 1 95.0855 -0.07
  97.0649 C6H9O+ 1 97.0648 0.6
  99.0805 C6H11O+ 1 99.0804 0.59
  105.0699 C8H9+ 1 105.0699 0.41
  107.0491 C7H7O+ 1 107.0491 -0.01
  107.0856 C8H11+ 1 107.0855 0.4
  109.0648 C7H9O+ 1 109.0648 0.26
  111.0805 C7H11O+ 1 111.0804 0.17
  117.0699 C9H9+ 1 117.0699 0.46
  119.0856 C9H11+ 1 119.0855 0.53
  121.0648 C8H9O+ 1 121.0648 0.32
  121.1012 C9H13+ 1 121.1012 0.03
  123.0804 C8H11O+ 1 123.0804 -0.09
  123.1167 C9H15+ 1 123.1168 -0.71
  125.0961 C8H13O+ 1 125.0961 0.23
  129.0702 C10H9+ 1 129.0699 2.12
  131.0856 C10H11+ 1 131.0855 0.71
  133.1013 C10H13+ 1 133.1012 0.62
  135.0806 C9H11O+ 1 135.0804 1.54
  135.1168 C10H15+ 1 135.1168 -0.05
  137.0962 C9H13O+ 1 137.0961 0.65
  137.1325 C10H17+ 1 137.1325 0.1
  143.0857 C11H11+ 1 143.0855 1
  145.1012 C11H13+ 1 145.1012 0.3
  147.0805 C10H11O+ 1 147.0804 0.47
  147.1169 C11H15+ 1 147.1168 0.22
  149.0962 C10H13O+ 1 149.0961 0.46
  149.1326 C11H17+ 1 149.1325 0.89
  151.1118 C10H15O+ 1 151.1117 0.32
  155.0855 C12H11+ 1 155.0855 -0.11
  157.1012 C12H13+ 1 157.1012 0.34
  159.1169 C12H15+ 1 159.1168 0.27
  161.0959 C11H13O+ 1 161.0961 -1.19
  161.1324 C12H17+ 1 161.1325 -0.35
  163.1117 C11H15O+ 1 163.1117 -0.5
  163.1482 C12H19+ 1 163.1481 0.51
  169.101 C13H13+ 1 169.1012 -0.81
  171.1168 C13H15+ 1 171.1168 -0.22
  173.1325 C13H17+ 1 173.1325 0.36
  175.1118 C12H15O+ 1 175.1117 0.45
  175.1482 C13H19+ 1 175.1481 0.53
  177.1273 C12H17O+ 1 177.1274 -0.29
  181.1017 C14H13+ 1 181.1012 2.83
  183.1169 C14H15+ 1 183.1168 0.29
  185.1326 C14H17+ 1 185.1325 0.56
  187.1119 C13H15O+ 1 187.1117 0.69
  187.1481 C14H19+ 1 187.1481 0.02
  189.1273 C13H17O+ 1 189.1274 -0.43
  189.1638 C14H21+ 1 189.1638 -0.09
  191.1432 C13H19O+ 1 191.143 1.09
  195.1169 C15H15+ 1 195.1168 0.43
  197.1325 C15H17+ 1 197.1325 0.17
  199.1482 C15H19+ 1 199.1481 0.42
  201.1273 C14H17O+ 1 201.1274 -0.65
  201.1638 C15H21+ 1 201.1638 0.36
  203.1434 C14H19O+ 1 203.143 1.71
  205.1587 C14H21O+ 1 205.1587 0.14
  209.1327 C16H17+ 1 209.1325 0.88
  211.1478 C16H19+ 1 211.1481 -1.79
  213.1277 C15H17O+ 1 213.1274 1.26
  213.1636 C16H21+ 1 213.1638 -0.64
  215.1432 C15H19O+ 1 215.143 0.64
  215.1795 C16H23+ 1 215.1794 0.2
  223.1481 C17H19+ 1 223.1481 -0.12
  227.1431 C16H19O+ 1 227.143 0.48
  227.1798 C17H23+ 1 227.1794 1.42
  229.1589 C16H21O+ 1 229.1587 0.91
  231.1745 C16H23O+ 1 231.1743 0.55
  233.1903 C16H25O+ 1 233.19 1.15
  237.1642 C18H21+ 1 237.1638 1.61
  239.1796 C18H23+ 1 239.1794 0.6
  241.1586 C17H21O+ 1 241.1587 -0.5
  245.1905 C17H25O+ 1 245.19 1.95
  251.1787 C19H23+ 1 251.1794 -2.78
  253.1954 C19H25+ 1 253.1951 1.12
  255.1742 C18H23O+ 1 255.1743 -0.59
  255.2109 C19H27+ 1 255.2107 0.56
  257.1906 C18H25O+ 1 257.19 2.21
  273.2213 C19H29O+ 1 273.2213 0.07
  279.2108 C21H27+ 1 279.2107 0.19
  297.2212 C21H29O+ 1 297.2213 -0.48
  315.2319 C21H31O2+ 1 315.2319 0.11
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  67.0543 652790.1 10
  69.0335 83774.1 1
  69.0699 553608.5 9
  71.0492 376416.5 6
  79.0543 2283361.9 37
  81.0699 2827476.1 46
  83.0492 2303549.9 37
  83.0855 199705 3
  85.0649 1777092.8 29
  91.0542 714342.4 11
  93.0699 1364541 22
  95.0492 299908.7 4
  95.0855 2463317.6 40
  97.0649 60559876.5 999
  99.0805 80363.7 1
  105.0699 1146501 18
  107.0491 110900.1 1
  107.0856 1563417.7 25
  109.0648 59256696.3 977
  111.0805 283130 4
  117.0699 236035.4 3
  119.0856 1589309.1 26
  121.0648 386350.8 6
  121.1012 1896992.2 31
  123.0804 5408934.6 89
  123.1167 302681.8 4
  125.0961 62353.9 1
  129.0702 88914.6 1
  131.0856 1266474.4 20
  133.1013 1806722.4 29
  135.0806 273793.2 4
  135.1168 818430.4 13
  137.0962 1020445.9 16
  137.1325 97957.4 1
  143.0857 533692.5 8
  145.1012 1899650.6 31
  147.0805 87200.4 1
  147.1169 1737968.1 28
  149.0962 621181.4 10
  149.1326 604544.4 9
  151.1118 261242.9 4
  155.0855 186340.3 3
  157.1012 944270.4 15
  159.1169 2109776.5 34
  161.0959 100488.5 1
  161.1324 1101961.7 18
  163.1117 1121318.6 18
  163.1482 263670.5 4
  169.101 273962.5 4
  171.1168 911577.2 15
  173.1325 1778225.3 29
  175.1118 248939.9 4
  175.1482 531304.9 8
  177.1273 1195486.6 19
  181.1017 78326.9 1
  183.1169 563260.6 9
  185.1326 766966.6 12
  187.1119 241559.1 3
  187.1481 898717.4 14
  189.1273 669798.2 11
  189.1638 381674.6 6
  191.1432 494307.8 8
  195.1169 112307 1
  197.1325 563226.1 9
  199.1482 774802 12
  201.1273 170368.8 2
  201.1638 896663.4 14
  203.1434 192209.7 3
  205.1587 180776.2 2
  209.1327 289402.6 4
  211.1478 393795.7 6
  213.1277 71116.5 1
  213.1636 756563.4 12
  215.1432 303666 5
  215.1795 694083.4 11
  223.1481 498008.1 8
  227.1431 179413 2
  227.1798 476041.7 7
  229.1589 219603 3
  231.1745 89031 1
  233.1903 66307.6 1
  237.1642 278663.8 4
  239.1796 1013015.4 16
  241.1586 389570.3 6
  245.1905 193143 3
  251.1787 78350.7 1
  253.1954 420168 6
  255.1742 176063.7 2
  255.2109 1289411 21
  257.1906 98481 1
  273.2213 350535.2 5
  279.2108 1142407.2 18
  297.2212 1711894.8 28
  315.2319 1467906 24
//