ACCESSION: MSBNK-UFZ-UF415104
RECORD_TITLE: Progesterone; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4151

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$EXACT_MASS: 314.2246
CH$SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
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 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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 26.182 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 315.2309
MS$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 2.2.1

PK$SPLASH: splash10-0002-0290000000-b59a04537c8d112aa2ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0853 C7H11+ 1 95.0855 -2.33
  97.0646 C6H9O+ 1 97.0648 -2.22
  105.0698 C8H9+ 1 105.0699 -0.7
  107.0853 C8H11+ 1 107.0855 -1.74
  109.0645 C7H9O+ 1 109.0648 -2.32
  119.0854 C9H11+ 1 119.0855 -1.41
  121.1008 C9H13+ 1 121.1012 -3.02
  123.0803 C8H11O+ 1 123.0804 -1.16
  131.0853 C10H11+ 1 131.0855 -2.11
  133.1011 C10H13+ 1 133.1012 -0.63
  135.1165 C10H15+ 1 135.1168 -2.6
  143.0852 C11H11+ 1 143.0855 -2.21
  145.101 C11H13+ 1 145.1012 -1.3
  147.1166 C11H15+ 1 147.1168 -1.66
  149.1326 C11H17+ 1 149.1325 0.65
  155.0852 C12H11+ 1 155.0855 -1.8
  157.101 C12H13+ 1 157.1012 -0.99
  159.1167 C12H15+ 1 159.1168 -0.76
  161.1324 C12H17+ 1 161.1325 -0.73
  163.1117 C11H15O+ 1 163.1117 -0.45
  165.1273 C11H17O+ 1 165.1274 -0.59
  169.1009 C13H13+ 1 169.1012 -1.74
  171.1166 C13H15+ 1 171.1168 -1.51
  173.0959 C12H13O+ 1 173.0961 -1.14
  173.1321 C13H17+ 1 173.1325 -1.99
  175.1116 C12H15O+ 1 175.1117 -0.92
  175.1478 C13H19+ 1 175.1481 -1.93
  177.1272 C12H17O+ 1 177.1274 -1.32
  179.1433 C12H19O+ 1 179.143 1.62
  183.1165 C14H15+ 1 183.1168 -2
  185.1321 C14H17+ 1 185.1325 -1.78
  187.1113 C13H15O+ 1 187.1117 -2.42
  187.148 C14H19+ 1 187.1481 -0.51
  189.1271 C13H17O+ 1 189.1274 -1.73
  189.1634 C14H21+ 1 189.1638 -2.1
  191.1425 C13H19O+ 1 191.143 -2.81
  195.1169 C15H15+ 1 195.1168 0.38
  197.1322 C15H17+ 1 197.1325 -1.22
  199.1476 C15H19+ 1 199.1481 -2.78
  201.1271 C14H17O+ 1 201.1274 -1.61
  201.1635 C15H21+ 1 201.1638 -1.35
  203.1426 C14H19O+ 1 203.143 -2.23
  205.1588 C14H21O+ 1 205.1587 0.52
  207.1752 C14H23O+ 1 207.1743 4.31
  209.1321 C16H17+ 1 209.1325 -1.72
  211.148 C16H19+ 1 211.1481 -0.58
  213.127 C15H17O+ 1 213.1274 -2.07
  213.1635 C16H21+ 1 213.1638 -1.46
  215.1427 C15H19O+ 1 215.143 -1.44
  215.1791 C16H23+ 1 215.1794 -1.56
  217.1583 C15H21O+ 1 217.1587 -1.88
  219.1738 C15H23O+ 1 219.1743 -2.66
  223.1478 C17H19+ 1 223.1481 -1.42
  225.1635 C17H21+ 1 225.1638 -1.16
  227.1427 C16H19O+ 1 227.143 -1.48
  227.179 C17H23+ 1 227.1794 -1.72
  229.1583 C16H21O+ 1 229.1587 -1.71
  231.1746 C16H23O+ 1 231.1743 0.98
  233.1896 C16H25O+ 1 233.19 -1.81
  237.1635 C18H21+ 1 237.1638 -1.1
  239.1791 C18H23+ 1 239.1794 -1.43
  241.1584 C17H21O+ 1 241.1587 -1.27
  245.1896 C17H25O+ 1 245.19 -1.47
  251.1792 C19H23+ 1 251.1794 -1.08
  253.1947 C19H25+ 1 253.1951 -1.63
  255.174 C18H23O+ 1 255.1743 -1.35
  255.2103 C19H27+ 1 255.2107 -1.56
  257.1895 C18H25O+ 1 257.19 -1.88
  269.1899 C19H25O+ 1 269.19 -0.27
  269.2262 C20H29+ 1 269.2264 -0.76
  271.2054 C19H27O+ 1 271.2056 -0.96
  273.221 C19H29O+ 1 273.2213 -1.07
  279.2102 C21H27+ 1 279.2107 -1.77
  297.2209 C21H29O+ 1 297.2213 -1.42
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  95.0853 119779.2 6
  97.0646 4512906.5 249
  105.0698 155413.9 8
  107.0853 127296.9 7
  109.0645 2750541 152
  119.0854 293545.4 16
  121.1008 244180.9 13
  123.0803 674722.7 37
  131.0853 294456.3 16
  133.1011 302582.6 16
  135.1165 253127.4 14
  143.0852 123222.6 6
  145.101 592611.9 32
  147.1166 383548.8 21
  149.1326 145157.4 8
  155.0852 105396.7 5
  157.101 356395.2 19
  159.1167 615823.8 34
  161.1324 242236.9 13
  163.1117 292453.7 16
  165.1273 73040.8 4
  169.1009 168090.6 9
  171.1166 608007.1 33
  173.0959 59100.1 3
  173.1321 683071.6 37
  175.1116 124102.6 6
  175.1478 250110.5 13
  177.1272 419828.8 23
  179.1433 61948 3
  183.1165 398702.9 22
  185.1321 441622.3 24
  187.1113 311959.3 17
  187.148 303957.3 16
  189.1271 551043.4 30
  189.1634 225593.6 12
  191.1425 231342.3 12
  195.1169 120593.6 6
  197.1322 591951 32
  199.1476 412155.2 22
  201.1271 225740.1 12
  201.1635 1002274.1 55
  203.1426 238789.7 13
  205.1588 74249.6 4
  207.1752 53917.9 2
  209.1321 418472.1 23
  211.148 368960.4 20
  213.127 152175.5 8
  213.1635 841367.7 46
  215.1427 1224126.9 67
  215.1791 1814189.4 100
  217.1583 218230.9 12
  219.1738 367837 20
  223.1478 1447473.9 80
  225.1635 315501.3 17
  227.1427 304794.6 16
  227.179 763436.7 42
  229.1583 1015935.9 56
  231.1746 107224.1 5
  233.1896 589801.4 32
  237.1635 607178.9 33
  239.1791 2200053.8 121
  241.1584 1210968.2 67
  245.1896 790003.8 43
  251.1792 408865.7 22
  253.1947 1625055.9 90
  255.174 543745 30
  255.2103 2722720.2 150
  257.1895 334844.2 18
  269.1899 469490.1 26
  269.2262 335174.3 18
  271.2054 429755.4 23
  273.221 1747910.2 96
  279.2102 7715264.5 427
  297.2209 18036282 999
//