ACCESSION: MSBNK-UFZ-WANA0221155BE0PH
RECORD_TITLE: Progesterone; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 12.394 min

MS$FOCUSED_ION: BASE_PEAK 315.232
MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18422266
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$SPLASH: splash10-0a4j-6900000000-b00ddb4b18f67905985d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.054 C5H7+ 1 67.0542 -3.95
  69.0697 C5H9+ 1 69.0699 -2.84
  79.0541 C6H7+ 1 79.0542 -1.57
  81.0697 C6H9+ 1 81.0699 -1.87
  83.049 C5H7O+ 1 83.0491 -1.87
  85.0646 C5H9O+ 1 85.0648 -1.81
  91.0541 C7H7+ 1 91.0542 -1.64
  93.0698 C7H9+ 1 93.0699 -0.89
  95.0854 C7H11+ 1 95.0855 -0.98
  97.0647 C6H9O+ 1 97.0648 -1.29
  105.0697 C8H9+ 1 105.0699 -1.3
  107.049 C7H7O+ 1 107.0491 -1.49
  107.0854 C8H11+ 1 107.0855 -0.93
  109.0646 C7H9O+ 1 109.0648 -1.68
  111.0802 C7H11O+ 1 111.0804 -2.61
  117.0699 C9H9+ 1 117.0699 0.05
  119.0853 C9H11+ 1 119.0855 -1.74
  121.0647 C8H9O+ 1 121.0648 -1.14
  121.101 C9H13+ 1 121.1012 -1.84
  123.0802 C8H11O+ 1 123.0804 -1.75
  131.0854 C10H11+ 1 131.0855 -1.26
  133.101 C10H13+ 1 133.1012 -1.46
  135.1167 C10H15+ 1 135.1168 -0.88
  137.0959 C9H13O+ 1 137.0961 -1.03
  137.1318 C10H17+ 1 137.1325 -4.66
  143.0851 C11H11+ 1 143.0855 -3.23
  145.101 C11H13+ 1 145.1012 -1.19
  147.1166 C11H15+ 1 147.1168 -1.28
  149.0959 C10H13O+ 1 149.0961 -1.21
  149.1321 C11H17+ 1 149.1325 -2.7
  151.1118 C10H15O+ 1 151.1117 0.31
  157.101 C12H13+ 1 157.1012 -1.27
  159.1166 C12H15+ 1 159.1168 -1.36
  161.096 C11H13O+ 1 161.0961 -0.45
  161.1322 C12H17+ 1 161.1325 -1.64
  163.1116 C11H15O+ 1 163.1117 -1.01
  163.1477 C12H19+ 1 163.1481 -2.84
  169.1012 C13H13+ 1 169.1012 0.4
  171.1165 C13H15+ 1 171.1168 -1.91
  173.1323 C13H17+ 1 173.1325 -0.91
  175.111 C12H15O+ 1 175.1117 -4.41
  175.1476 C13H19+ 1 175.1481 -2.89
  177.127 C12H17O+ 1 177.1274 -2.28
  181.1012 C14H13+ 1 181.1012 0.19
  183.1164 C14H15+ 1 183.1168 -2.13
  185.1324 C14H17+ 1 185.1325 -0.52
  187.1476 C14H19+ 1 187.1481 -2.93
  189.127 C13H17O+ 1 189.1274 -2.11
  189.1634 C14H21+ 1 189.1638 -2.23
  197.1323 C15H17+ 1 197.1325 -0.67
  199.1481 C15H19+ 1 199.1481 0.05
  201.1637 C15H21+ 1 201.1638 -0.61
  209.133 C16H17+ 1 209.1325 2.57
  213.1635 C16H21+ 1 213.1638 -1.3
  215.1799 C16H23+ 1 215.1794 2.07
  223.1478 C17H19+ 1 223.1481 -1.43
  227.1786 C17H23+ 1 227.1794 -3.59
  237.164 C18H21+ 1 237.1638 0.82
  239.1794 C18H23+ 1 239.1794 -0.19
  253.1948 C19H25+ 1 253.1951 -1.29
  255.211 C19H27+ 1 255.2107 0.95
  279.2102 C21H27+ 1 279.2107 -1.83
  297.2204 C21H29O+ 1 297.2213 -2.85
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  67.054 4530.5 9
  69.0697 2170.7 4
  79.0541 10459.6 21
  81.0697 18892.3 39
  83.049 14687.2 30
  85.0646 9401.8 19
  91.0541 5148.3 10
  93.0698 13147.8 27
  95.0854 23627.9 49
  97.0647 459440.9 956
  105.0697 13117 27
  107.049 1647.9 3
  107.0854 14414.6 30
  109.0646 479829.6 999
  111.0802 3094.6 6
  117.0699 2646.1 5
  119.0853 15940.1 33
  121.0647 5210.2 10
  121.101 15793.5 32
  123.0802 55198.6 114
  131.0854 11869.2 24
  133.101 14223.1 29
  135.1167 6758.3 14
  137.0959 7595.8 15
  137.1318 1051.5 2
  143.0851 4152.3 8
  145.101 15541.8 32
  147.1166 15757.7 32
  149.0959 3677.2 7
  149.1321 4555 9
  151.1118 1203.7 2
  157.101 6030.2 12
  159.1166 16456.4 34
  161.096 1989.4 4
  161.1322 8976.7 18
  163.1116 7716.5 16
  163.1477 1535.7 3
  169.1012 1771.9 3
  171.1165 8184.4 17
  173.1323 11921.3 24
  175.111 1727.6 3
  175.1476 4413.8 9
  177.127 6250.1 13
  181.1012 1062.6 2
  183.1164 3056.1 6
  185.1324 4632.5 9
  187.1476 6148.6 12
  189.127 2083.8 4
  189.1634 1266.6 2
  197.1323 1898.4 3
  199.1481 3054.1 6
  201.1637 3277.1 6
  209.133 1234.7 2
  213.1635 4950.9 10
  215.1799 2673.2 5
  223.1478 2345.3 4
  227.1786 2339.4 4
  237.164 1327.7 2
  239.1794 3991.4 8
  253.1948 1449.3 3
  255.211 3118 6
  279.2102 1702.5 3
  297.2204 1775.3 3
//