ACCESSION: MSBNK-Eawag-EQ325506
RECORD_TITLE: Progesterone; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-054k-9400000000-e3d581bd8685e1d3f35d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.24
  53.0387 C4H5+ 1 53.0386 1.95
  55.0179 C3H3O+ 1 55.0178 0.52
  55.0543 C4H7+ 1 55.0542 2.24
  57.0335 C3H5O+ 1 57.0335 -0.55
  65.0386 C5H5+ 1 65.0386 0.05
  66.0465 C5H6+ 1 66.0464 1.04
  67.0542 C5H7+ 1 67.0542 0.2
  69.0335 C4H5O+ 1 69.0335 0.56
  69.0699 C5H9+ 1 69.0699 0.34
  71.0491 C4H7O+ 1 71.0491 0.12
  77.0385 C6H5+ 1 77.0386 -0.86
  78.0465 C6H6+ 1 78.0464 1.52
  79.0543 C6H7+ 1 79.0542 0.55
  81.0699 C6H9+ 1 81.0699 0.29
  82.0413 C5H6O+ 1 82.0413 0.41
  83.0492 C5H7O+ 1 83.0491 0.23
  91.0543 C7H7+ 1 91.0542 0.37
  93.0699 C7H9+ 1 93.0699 0.25
  94.0414 C6H6O+ 1 94.0413 0.89
  95.0492 C6H7O+ 1 95.0491 0.62
  95.0855 C7H11+ 1 95.0855 0.14
  97.0648 C6H9O+ 1 97.0648 0.5
  103.0544 C8H7+ 1 103.0542 1.78
  105.0448 C6H5N2+ 1 105.0447 0.43
  105.0699 C8H9+ 1 105.0699 0.32
  107.0493 C7H7O+ 1 107.0491 1.02
  107.0856 C8H11+ 1 107.0855 0.78
  108.0572 C7H8O+ 1 108.057 1.89
  109.0648 C7H9O+ 1 109.0648 0.45
  115.0542 C9H7+ 1 115.0542 -0.67
  116.062 C9H8+ 1 116.0621 -0.62
  117.07 C9H9+ 1 117.0699 0.63
  119.0856 C9H11+ 1 119.0855 0.78
  121.0648 C8H9O+ 1 121.0648 0.15
  121.1012 C9H13+ 1 121.1012 -0.14
  123.0804 C8H11O+ 1 123.0804 -0.17
  128.0621 C10H8+ 1 128.0621 0.38
  129.0698 C10H9+ 1 129.0699 -0.36
  130.0779 C10H10+ 1 130.0777 1.52
  131.0857 C10H11+ 1 131.0855 1.17
  133.1012 C10H13+ 1 133.1012 -0.05
  141.0699 C11H9+ 1 141.0699 -0.19
  142.0778 C11H10+ 1 142.0777 0.76
  143.0856 C11H11+ 1 143.0855 0.44
  144.0935 C11H12+ 1 144.0934 0.89
  145.1011 C11H13+ 1 145.1012 -0.18
  147.1167 C11H15+ 1 147.1168 -0.86
  149.0962 C10H13O+ 1 149.0961 0.66
  153.07 C12H9+ 1 153.0699 0.67
  155.0856 C12H11+ 1 155.0855 0.6
  156.0934 C12H12+ 1 156.0934 0.57
  157.1012 C12H13+ 1 157.1012 0.08
  159.117 C12H15+ 1 159.1168 0.77
  165.07 C13H9+ 1 165.0699 0.93
  167.0858 C13H11+ 1 167.0855 1.75
  169.101 C13H13+ 1 169.1012 -1.05
  170.1086 C13H14+ 1 170.109 -2.3
  171.1169 C13H15+ 1 171.1168 0.66
  181.1011 C14H13+ 1 181.1012 -0.15
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  53.0023 170997 8
  53.0387 218362.2 10
  55.0179 415968.5 20
  55.0543 98242.8 4
  57.0335 118896.6 5
  65.0386 988148.3 49
  66.0465 217216.8 10
  67.0542 3384094 168
  69.0335 401476.1 19
  69.0699 1900810.4 94
  71.0491 229633.3 11
  77.0385 363022.7 18
  78.0465 42596.2 2
  79.0543 14024065.6 698
  81.0699 9759144.9 485
  82.0413 176134.6 8
  83.0492 1363107.6 67
  91.0543 5137966.8 255
  93.0699 1941338.5 96
  94.0414 462282.4 23
  95.0492 3213494.8 160
  95.0855 1841765.4 91
  97.0648 20064109.8 999
  103.0544 358594.3 17
  105.0448 533631.4 26
  105.0699 3096360.5 154
  107.0493 529254.5 26
  107.0856 704958.8 35
  108.0572 240858.7 11
  109.0648 18013810.8 896
  115.0542 382204.7 19
  116.062 67244 3
  117.07 692376.4 34
  119.0856 1310776 65
  121.0648 431756.4 21
  121.1012 165738.8 8
  123.0804 1741416.2 86
  128.0621 344288.1 17
  129.0698 737855.5 36
  130.0779 328827.2 16
  131.0857 954745.3 47
  133.1012 344161.8 17
  141.0699 330057.7 16
  142.0778 353710.6 17
  143.0856 641283.1 31
  144.0935 86239.2 4
  145.1011 547845.1 27
  147.1167 58863 2
  149.0962 62277.1 3
  153.07 77669.6 3
  155.0856 261228.8 13
  156.0934 170628.5 8
  157.1012 185539 9
  159.117 172298.7 8
  165.07 52329.2 2
  167.0858 74007.1 3
  169.101 82544.4 4
  170.1086 58019.9 2
  171.1169 81471.9 4
  181.1011 63196.9 3
//