ACCESSION: MSBNK-UFZ-WANA022105070APH
RECORD_TITLE: Progesterone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 314.2245802
CH$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 D00066
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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.363 min

MS$FOCUSED_ION: BASE_PEAK 315.2316
MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25864140
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 3.11.2

PK$SPLASH: splash10-014j-6539000000-04b01bb41b2bf4d39daf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0697 C6H9+ 1 81.0699 -2.78
  85.0645 C5H9O+ 1 85.0648 -3.84
  93.0699 C7H9+ 1 93.0699 -0.06
  95.0851 C7H11+ 1 95.0855 -4.2
  97.0645 C6H9O+ 1 97.0648 -3.22
  105.0697 C8H9+ 1 105.0699 -1.9
  107.0853 C8H11+ 1 107.0855 -2.5
  109.0644 C7H9O+ 1 109.0648 -3.42
  119.0852 C9H11+ 1 119.0855 -2.8
  121.1008 C9H13+ 1 121.1012 -2.93
  123.0801 C8H11O+ 1 123.0804 -3.05
  123.1167 C9H15+ 1 123.1168 -0.77
  131.0853 C10H11+ 1 131.0855 -1.37
  133.1009 C10H13+ 1 133.1012 -1.93
  135.1165 C10H15+ 1 135.1168 -2.7
  137.0956 C9H13O+ 1 137.0961 -3.5
  145.1007 C11H13+ 1 145.1012 -3.28
  147.1164 C11H15+ 1 147.1168 -3.05
  149.0959 C10H13O+ 1 149.0961 -1.03
  159.1163 C12H15+ 1 159.1168 -3.29
  161.132 C12H17+ 1 161.1325 -2.68
  163.1111 C11H15O+ 1 163.1117 -3.99
  171.1162 C13H15+ 1 171.1168 -3.52
  173.1322 C13H17+ 1 173.1325 -1.79
  175.1484 C13H19+ 1 175.1481 1.82
  177.1269 C12H17O+ 1 177.1274 -2.7
  183.1162 C14H15+ 1 183.1168 -3.38
  187.1111 C13H15O+ 1 187.1117 -3.63
  187.1473 C14H19+ 1 187.1481 -4.49
  189.1269 C13H17O+ 1 189.1274 -2.77
  189.1636 C14H21+ 1 189.1638 -0.8
  191.1423 C13H19O+ 1 191.143 -4
  197.1316 C15H17+ 1 197.1325 -4.43
  199.1474 C15H19+ 1 199.1481 -3.45
  201.1633 C15H21+ 1 201.1638 -2.57
  203.1425 C14H19O+ 1 203.143 -2.62
  205.1577 C14H21O+ 1 205.1587 -4.73
  207.1746 C14H23O+ 1 207.1743 1.32
  209.1317 C16H17+ 1 209.1325 -3.68
  213.163 C16H21+ 1 213.1638 -3.78
  215.1424 C15H19O+ 1 215.143 -2.84
  215.1789 C16H23+ 1 215.1794 -2.25
  223.1474 C17H19+ 1 223.1481 -3.24
  227.1786 C17H23+ 1 227.1794 -3.63
  231.1733 C16H23O+ 1 231.1743 -4.42
  233.1893 C16H25O+ 1 233.19 -3
  237.1633 C18H21+ 1 237.1638 -2.15
  239.1787 C18H23+ 1 239.1794 -2.95
  241.1581 C17H21O+ 1 241.1587 -2.63
  245.1896 C17H25O+ 1 245.19 -1.76
  253.1941 C19H25+ 1 253.1951 -3.68
  255.1731 C18H23O+ 1 255.1743 -4.98
  255.2098 C19H27+ 1 255.2107 -3.58
  257.1892 C18H25O+ 1 257.19 -3.14
  269.2253 C20H29+ 1 269.2264 -3.86
  271.2054 C19H27O+ 1 271.2056 -0.75
  273.2205 C19H29O+ 1 273.2213 -2.86
  279.2099 C21H27+ 1 279.2107 -2.82
  297.2204 C21H29O+ 1 297.2213 -2.99
  315.2309 C21H31O2+ 1 315.2319 -3.18
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  81.0697 4594.2 4
  85.0645 22046 22
  93.0699 3062.6 3
  95.0851 6329.8 6
  97.0645 624452.4 642
  105.0697 2580 2
  107.0853 6448.5 6
  109.0644 375698.8 386
  119.0852 6836.6 7
  121.1008 10685 10
  123.0801 40591.7 41
  123.1167 2300.6 2
  131.0853 5611 5
  133.1009 5829.3 5
  135.1165 6005.2 6
  137.0956 10566.5 10
  145.1007 10743.2 11
  147.1164 12222.4 12
  149.0959 2465.6 2
  159.1163 12149.2 12
  161.132 5743.6 5
  163.1111 9734.1 10
  171.1162 9309.8 9
  173.1322 12660.8 13
  175.1484 4670.9 4
  177.1269 16610.8 17
  183.1162 4408.1 4
  187.1111 5049.6 5
  187.1473 4330.7 4
  189.1269 9475.5 9
  189.1636 6956.9 7
  191.1423 6177.2 6
  197.1316 3079.1 3
  199.1474 4471.7 4
  201.1633 12519.6 12
  203.1425 3372.1 3
  205.1577 3347.5 3
  207.1746 2532.7 2
  209.1317 4346.2 4
  213.163 9425.4 9
  215.1424 7349.9 7
  215.1789 18681.8 19
  223.1474 6830.5 7
  227.1786 10275.2 10
  231.1733 3298.3 3
  233.1893 10583.2 10
  237.1633 3200.7 3
  239.1787 17338.6 17
  241.1581 10222.4 10
  245.1896 11119.4 11
  253.1941 12925 13
  255.1731 4590.1 4
  255.2098 32209.9 33
  257.1892 6488.3 6
  269.2253 2770.7 2
  271.2054 5022.9 5
  273.2205 22207.8 22
  279.2099 38298.5 39
  297.2204 152420.3 156
  315.2309 970781.6 999
//