MSBNK-CASMI_2016-SM872401.txt

ACCESSION: MSBNK-CASMI_2016-SM872401
RECORD_TITLE: Progesterone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8724
CH$NAME: Progesterone
CH$NAME: (4-14c)pregn-4-ene-3,20-dione
CH$NAME: 17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H30O2
CH$EXACT_MASS: 314.22458
CH$SMILES: CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
CH$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
CH$LINK: CAS 57-83-0
CH$LINK: PUBCHEM CID:4920
CH$LINK: INCHIKEY RJKFOVLPORLFTN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4751
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35  (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.449 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 315.2315
MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-066s-8928000000-72d6fda5f4cfbac611f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0181 C3H3O+ 1 55.0178 4.11
  67.0543 C5H7+ 1 67.0542 0.61
  69.0699 C5H9+ 1 69.0699 0.62
  71.0492 C4H7O+ 1 71.0491 0.88
  79.0542 C6H7+ 1 79.0542 -0.05
  81.0699 C6H9+ 1 81.0699 -0.1
  83.0491 C5H7O+ 1 83.0491 -0.3
  85.0648 C5H9O+ 1 85.0648 -0.13
  91.0541 C7H7+ 1 91.0542 -1.01
  93.0699 C7H9+ 1 93.0699 -0.28
  95.0491 C6H7O+ 1 95.0491 -0.37
  95.0855 C7H11+ 1 95.0855 -0.37
  97.0648 C6H9O+ 1 97.0648 -0.37
  105.0699 C8H9+ 1 105.0699 -0.17
  107.0492 C7H7O+ 1 107.0491 0.2
  107.0855 C8H11+ 1 107.0855 -0.44
  109.0648 C7H9O+ 1 109.0648 -0.35
  111.0804 C7H11O+ 1 111.0804 -0.4
  117.0698 C9H9+ 1 117.0699 -0.24
  119.0855 C9H11+ 1 119.0855 -0.48
  121.0648 C8H9O+ 1 121.0648 -0.02
  121.1011 C9H13+ 1 121.1012 -0.27
  123.0804 C8H11O+ 1 123.0804 -0.44
  129.0699 C10H9+ 1 129.0699 0.28
  131.0855 C10H11+ 1 131.0855 -0.33
  133.1012 C10H13+ 1 133.1012 0.1
  135.0804 C9H11O+ 1 135.0804 -0.54
  135.1167 C10H15+ 1 135.1168 -1.05
  137.0961 C9H13O+ 1 137.0961 0.2
  143.0856 C11H11+ 1 143.0855 0.27
  145.1011 C11H13+ 1 145.1012 -0.58
  147.1167 C11H15+ 1 147.1168 -0.79
  149.096 C10H13O+ 1 149.0961 -0.43
  149.1323 C11H17+ 1 149.1325 -1.51
  151.1116 C10H15O+ 1 151.1117 -1.17
  155.0855 C12H11+ 1 155.0855 -0.02
  157.1011 C12H13+ 1 157.1012 -0.65
  159.1167 C12H15+ 1 159.1168 -0.7
  161.0961 C11H13O+ 1 161.0961 -0.21
  161.1324 C12H17+ 1 161.1325 -0.36
  163.1116 C11H15O+ 1 163.1117 -0.82
  163.1479 C12H19+ 1 163.1481 -1.34
  169.1012 C13H13+ 1 169.1012 0.09
  171.1168 C13H15+ 1 171.1168 -0.22
  173.1325 C13H17+ 1 173.1325 -0.09
  175.1123 C12H15O+ 1 175.1117 3.31
  175.1481 C13H19+ 1 175.1481 -0.31
  177.1274 C12H17O+ 1 177.1274 -0.04
  179.1427 C12H19O+ 1 179.143 -1.88
  183.1167 C14H15+ 1 183.1168 -0.48
  185.1326 C14H17+ 1 185.1325 0.55
  187.1118 C13H15O+ 1 187.1117 0.3
  187.1481 C14H19+ 1 187.1481 -0.31
  189.1273 C13H17O+ 1 189.1274 -0.63
  189.1635 C14H21+ 1 189.1638 -1.48
  191.143 C13H19O+ 1 191.143 -0.26
  195.1167 C15H15+ 1 195.1168 -0.54
  197.1326 C15H17+ 1 197.1325 0.66
  199.1482 C15H19+ 1 199.1481 0.39
  201.1274 C14H17O+ 1 201.1274 0.02
  201.1637 C15H21+ 1 201.1638 -0.55
  203.143 C14H19O+ 1 203.143 -0.16
  205.1585 C14H21O+ 1 205.1587 -0.85
  209.1324 C16H17+ 1 209.1325 -0.36
  211.1478 C16H19+ 1 211.1481 -1.46
  213.1638 C16H21+ 1 213.1638 -0.04
  215.1429 C15H19O+ 1 215.143 -0.66
  215.1795 C16H23+ 1 215.1794 0.15
  219.1744 C15H23O+ 1 219.1743 0.35
  223.148 C17H19+ 1 223.1481 -0.7
  225.1633 C17H21+ 1 225.1638 -2.27
  227.1432 C16H19O+ 1 227.143 0.79
  227.1794 C17H23+ 1 227.1794 -0.12
  229.1585 C16H21O+ 1 229.1587 -0.9
  231.1744 C16H23O+ 1 231.1743 0.15
  233.1899 C16H25O+ 1 233.19 -0.59
  237.1636 C18H21+ 1 237.1638 -0.79
  239.1793 C18H23+ 1 239.1794 -0.35
  241.1583 C17H21O+ 1 241.1587 -1.78
  245.1904 C17H25O+ 1 245.19 1.77
  251.1795 C19H23+ 1 251.1794 0.12
  253.1949 C19H25+ 1 253.1951 -0.62
  255.1741 C18H23O+ 1 255.1743 -1.14
  255.2107 C19H27+ 1 255.2107 0.03
  257.1893 C18H25O+ 1 257.19 -2.87
  269.2266 C20H29+ 1 269.2264 0.87
  271.2052 C19H27O+ 1 271.2056 -1.54
  273.2211 C19H29O+ 1 273.2213 -0.59
  279.2108 C21H27+ 1 279.2107 0.15
  297.2213 C21H29O+ 1 297.2213 0.07
  315.2319 C21H31O2+ 1 315.2319 0.06
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  55.0181 484735.1 2
  67.0543 1752598.8 9
  69.0699 1652322.4 8
  71.0492 1153583.8 5
  79.0542 6809145 35
  81.0699 7497771 38
  83.0491 6102340.5 31
  85.0648 3776120.8 19
  91.0541 2050434.6 10
  93.0699 3394556.2 17
  95.0491 516566.4 2
  95.0855 5152012 26
  97.0648 144627712 750
  105.0699 3125766 16
  107.0492 404347.7 2
  107.0855 3258817.8 16
  109.0648 118683000 615
  111.0804 438855.8 2
  117.0698 767965.6 3
  119.0855 4050873.8 21
  121.0648 1020087.8 5
  121.1011 3490758.5 18
  123.0804 10626579 55
  129.0699 453872.2 2
  131.0855 2925661.5 15
  133.1012 3511858.2 18
  135.0804 203086.7 1
  135.1167 1710998.5 8
  137.0961 1593564.2 8
  143.0856 1002654 5
  145.1011 3897441.8 20
  147.1167 3291288.5 17
  149.096 1219414.9 6
  149.1323 971166.9 5
  151.1116 690735.4 3
  155.0855 397719.9 2
  157.1011 1834042.5 9
  159.1167 4130232.8 21
  161.0961 394613.6 2
  161.1324 2154752.5 11
  163.1116 2125855 11
  163.1479 769193.9 3
  169.1012 665072.6 3
  171.1168 2396930.8 12
  173.1325 3149636.5 16
  175.1123 321313.8 1
  175.1481 1178774.5 6
  177.1274 2831930.8 14
  179.1427 390733.4 2
  183.1167 1271816.8 6
  185.1326 1357336.9 7
  187.1118 445292.4 2
  187.1481 1417481.1 7
  189.1273 1291851.8 6
  189.1635 766125.4 3
  191.143 938687.8 4
  195.1167 216457.2 1
  197.1326 1221488.2 6
  199.1482 1093496.5 5
  201.1274 493033.9 2
  201.1637 2267453.5 11
  203.143 384131.8 1
  205.1585 206988.4 1
  209.1324 706503.2 3
  211.1478 562391.9 2
  213.1638 1749098.4 9
  215.1429 1013901.3 5
  215.1795 2215216.5 11
  219.1744 521074.2 2
  223.148 1538748.2 7
  225.1633 395196.3 2
  227.1432 230331.3 1
  227.1794 1376965.1 7
  229.1585 920437.4 4
  231.1744 405284.4 2
  233.1899 806246.7 4
  237.1636 628685.4 3
  239.1793 2698151 13
  241.1583 1378404.8 7
  245.1904 754230.4 3
  251.1795 422896 2
  253.1949 1403604.9 7
  255.1741 509131.8 2
  255.2107 3410191 17
  257.1893 712534.1 3
  269.2266 235936.3 1
  271.2052 530022.3 2
  273.2211 1937370.5 10
  279.2108 4627982 24
  297.2213 12298523 63
  315.2319 192575456 999
//