ACCESSION: MSBNK-Eawag-EQ325505
RECORD_TITLE: Progesterone; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-052b-9700000000-523fe1ad11bfcbb46f85
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.24
  53.0385 C4H5+ 1 53.0386 -0.69
  55.0179 C3H3O+ 1 55.0178 0.71
  57.0335 C3H5O+ 1 57.0335 0.86
  65.0386 C5H5+ 1 65.0386 0.21
  66.0464 C5H6+ 1 66.0464 0.13
  67.0542 C5H7+ 1 67.0542 -0.1
  69.0335 C4H5O+ 1 69.0335 0.13
  69.0699 C5H9+ 1 69.0699 -0.1
  71.0491 C4H7O+ 1 71.0491 -0.3
  77.0386 C6H5+ 1 77.0386 -0.35
  78.0461 C6H6+ 1 78.0464 -3.74
  79.0543 C6H7+ 1 79.0542 0.42
  81.0699 C6H9+ 1 81.0699 0.41
  82.0412 C5H6O+ 1 82.0413 -1.17
  83.0491 C5H7O+ 1 83.0491 0.11
  85.0649 C5H9O+ 1 85.0648 0.69
  91.0542 C7H7+ 1 91.0542 0.15
  93.0699 C7H9+ 1 93.0699 0.14
  94.0413 C6H6O+ 1 94.0413 0.36
  95.0492 C6H7O+ 1 95.0491 0.2
  95.0856 C7H11+ 1 95.0855 0.35
  97.0648 C6H9O+ 1 97.0648 0.3
  103.0543 C8H7+ 1 103.0542 1.1
  105.0447 C6H5N2+ 1 105.0447 -0.61
  105.0699 C8H9+ 1 105.0699 0.32
  107.0493 C7H7O+ 1 107.0491 1.11
  107.0856 C8H11+ 1 107.0855 0.59
  108.0568 C7H8O+ 1 108.057 -1.17
  109.0648 C7H9O+ 1 109.0648 0.26
  111.0804 C7H11O+ 1 111.0804 -0.19
  115.0541 C9H7+ 1 115.0542 -1.19
  117.0699 C9H9+ 1 117.0699 0.28
  119.0856 C9H11+ 1 119.0855 0.36
  121.0648 C8H9O+ 1 121.0648 -0.26
  121.1012 C9H13+ 1 121.1012 0.03
  123.0804 C8H11O+ 1 123.0804 -0.17
  128.062 C10H8+ 1 128.0621 -0.64
  129.0699 C10H9+ 1 129.0699 0.1
  130.0778 C10H10+ 1 130.0777 0.37
  131.0856 C10H11+ 1 131.0855 0.56
  133.1013 C10H13+ 1 133.1012 0.62
  135.0803 C9H11O+ 1 135.0804 -1.27
  135.1169 C10H15+ 1 135.1168 0.84
  137.0962 C9H13O+ 1 137.0961 0.79
  141.0698 C11H9+ 1 141.0699 -0.33
  142.0778 C11H10+ 1 142.0777 0.9
  143.0856 C11H11+ 1 143.0855 0.65
  144.0933 C11H12+ 1 144.0934 -0.36
  145.1012 C11H13+ 1 145.1012 0.5
  147.1169 C11H15+ 1 147.1168 0.77
  148.0884 C10H12O+ 1 148.0883 1.17
  149.0962 C10H13O+ 1 149.0961 0.46
  149.1324 C11H17+ 1 149.1325 -0.65
  153.0702 C12H9+ 1 153.0699 1.79
  155.0854 C12H11+ 1 155.0855 -1.14
  156.0933 C12H12+ 1 156.0934 -0.33
  157.1012 C12H13+ 1 157.1012 0.21
  158.1091 C12H14+ 1 158.109 0.68
  159.117 C12H15+ 1 159.1168 1.03
  161.1323 C12H17+ 1 161.1325 -0.85
  163.1116 C11H15O+ 1 163.1117 -0.62
  167.0854 C13H11+ 1 167.0855 -0.88
  168.0935 C13H12+ 1 168.0934 1.12
  169.1012 C13H13+ 1 169.1012 -0.04
  170.1092 C13H14+ 1 170.109 1.11
  171.1171 C13H15+ 1 171.1168 1.3
  172.1245 C13H16+ 1 172.1247 -0.88
  173.1324 C13H17+ 1 173.1325 -0.33
  175.1118 C12H15O+ 1 175.1117 0.28
  177.1274 C12H17O+ 1 177.1274 -0.01
  181.1014 C14H13+ 1 181.1012 1.45
  182.1091 C14H14+ 1 182.109 0.43
  183.1168 C14H15+ 1 183.1168 0.07
  185.1329 C14H17+ 1 185.1325 2.39
  197.1327 C15H17+ 1 197.1325 0.93
  199.1483 C15H19+ 1 199.1481 1.12
  211.1484 C16H19+ 1 211.1481 1.29
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  53.0023 84352.5 2
  53.0385 40171.9 1
  55.0179 205176.5 5
  57.0335 44349 1
  65.0386 531642.1 14
  66.0464 88763.2 2
  67.0542 2800692.5 78
  69.0335 305424.2 8
  69.0699 1822998.6 51
  71.0491 564158.4 15
  77.0386 223170.5 6
  78.0461 37628.4 1
  79.0543 11870444.8 332
  81.0699 9991832.3 279
  82.0412 49580.6 1
  83.0491 1809552.6 50
  85.0649 303514.4 8
  91.0542 3788029.3 106
  93.0699 2647144.6 74
  94.0413 331284.6 9
  95.0492 1989779.8 55
  95.0856 2893139.4 80
  97.0648 35690046.2 999
  103.0543 99561.5 2
  105.0447 446831.7 12
  105.0699 3504972.1 98
  107.0493 488786.5 13
  107.0856 1489203.1 41
  108.0568 59325.9 1
  109.0648 34752770.9 972
  111.0804 60837.9 1
  115.0541 191440 5
  117.0699 897517.3 25
  119.0856 2062219.2 57
  121.0648 567460.9 15
  121.1012 746507.4 20
  123.0804 4311410.8 120
  128.062 196538.7 5
  129.0699 581210.9 16
  130.0778 217583.1 6
  131.0856 1582204 44
  133.1013 1042968.5 29
  135.0803 51855.7 1
  135.1169 203313 5
  137.0962 180069.3 5
  141.0698 212718.9 5
  142.0778 292714.1 8
  143.0856 670063.8 18
  144.0933 205925.9 5
  145.1012 999512.6 27
  147.1169 414110.4 11
  148.0884 80017.2 2
  149.0962 292141.7 8
  149.1324 47074.9 1
  153.0702 73614.3 2
  155.0854 244820.7 6
  156.0933 166673.1 4
  157.1012 425027.7 11
  158.1091 82760 2
  159.117 642951.4 17
  161.1323 170355.2 4
  163.1116 219246.4 6
  167.0854 69910.3 1
  168.0935 80514.8 2
  169.1012 307170.3 8
  170.1092 47591.3 1
  171.1171 325036.2 9
  172.1245 47260.1 1
  173.1324 304209.1 8
  175.1118 40288 1
  177.1274 86829 2
  181.1014 93175.4 2
  182.1091 101667.5 2
  183.1168 268187.5 7
  185.1329 97348 2
  197.1327 62072.3 1
  199.1483 161565 4
  211.1484 48690.3 1
//