ACCESSION: MSBNK-UFZ-WANA2219237762PH
RECORD_TITLE: Gestoden; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
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$NAME: Gestoden
CH$NAME: Gestodene
CH$NAME: (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₆O₂
CH$EXACT_MASS: 310.193280072
CH$SMILES: [H][C@@]12C=C[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
CH$IUPAC: InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
CH$LINK: CAS 60282-87-3
CH$LINK: CHEBI 135323
CH$LINK: KEGG D04316
CH$LINK: PUBCHEM CID:3033968
CH$LINK: INCHIKEY SIGSPDASOTUPFS-XUDSTZEESA-N
CH$LINK: CHEMSPIDER 2298532
CH$LINK: COMPTOX DTXSID6046478

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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325
AC$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 11.320 min

MS$FOCUSED_ION: BASE_PEAK 289.2162
MS$FOCUSED_ION: PRECURSOR_M/Z 311.2006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9641104
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$SPLASH: splash10-0a5c-4900000000-685465b84f17c4d6f2b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0382 C6H5+ 1 77.0386 -4.57
  79.0539 C6H7+ 1 79.0542 -3.83
  81.0332 C5H5O+ 1 81.0335 -3.69
  81.0696 C6H9+ 1 81.0699 -3.33
  83.0488 C5H7O+ 1 83.0491 -3.58
  91.054 C7H7+ 1 91.0542 -3
  93.0696 C7H9+ 1 93.0699 -2.62
  95.0489 C6H7O+ 1 95.0491 -3.06
  95.0853 C7H11+ 1 95.0855 -2.83
  103.0538 C8H7+ 1 103.0542 -3.7
  105.0332 C7H5O+ 1 105.0335 -2.69
  105.0695 C8H9+ 1 105.0699 -3.2
  107.0488 C7H7O+ 1 107.0491 -2.85
  107.0852 C8H11+ 1 107.0855 -3.5
  109.0644 C7H9O+ 1 109.0648 -3.16
  115.0538 C9H7+ 1 115.0542 -3.32
  116.0619 C9H8+ 1 116.0621 -1.31
  117.0695 C9H9+ 1 117.0699 -2.87
  119.0493 C8H7O+ 1 119.0491 1.22
  119.0852 C9H11+ 1 119.0855 -2.89
  121.0644 C8H9O+ 1 121.0648 -2.9
  121.1007 C9H13+ 1 121.1012 -3.98
  128.0616 C10H8+ 1 128.0621 -3.42
  129.0695 C10H9+ 1 129.0699 -2.92
  130.0776 C10H10+ 1 130.0777 -1.02
  131.0852 C10H11+ 1 131.0855 -2.29
  133.0642 C9H9O+ 1 133.0648 -4.36
  133.1009 C10H13+ 1 133.1012 -2.02
  135.08 C9H11O+ 1 135.0804 -3.39
  141.0695 C11H9+ 1 141.0699 -2.7
  142.0772 C11H10+ 1 142.0777 -3.44
  143.085 C11H11+ 1 143.0855 -3.85
  144.0576 C10H8O+ 1 144.057 4.07
  144.0932 C11H12+ 1 144.0934 -1.07
  145.0646 C10H9O+ 1 145.0648 -1.22
  145.1005 C11H13+ 1 145.1012 -4.33
  147.0801 C10H11O+ 1 147.0804 -2.13
  149.0958 C10H13O+ 1 149.0961 -2.11
  153.0692 C12H9+ 1 153.0699 -4.35
  154.0773 C12H10+ 1 154.0777 -2.64
  155.0851 C12H11+ 1 155.0855 -2.83
  157.0641 C11H9O+ 1 157.0648 -4.12
  157.1004 C12H13+ 1 157.1012 -4.95
  159.0797 C11H11O+ 1 159.0804 -4.46
  165.0696 C13H9+ 1 165.0699 -1.93
  166.0774 C13H10+ 1 166.0777 -2.1
  167.085 C13H11+ 1 167.0855 -3.36
  168.0927 C13H12+ 1 168.0934 -3.79
  171.0804 C12H11O+ 1 171.0804 -0.18
  171.1166 C13H15+ 1 171.1168 -1.3
  173.096 C12H13O+ 1 173.0961 -0.44
  179.0855 C14H11+ 1 179.0855 -0.31
  181.1004 C14H13+ 1 181.1012 -4.09
  183.1163 C14H15+ 1 183.1168 -3.12
  193.1015 C15H13+ 1 193.1012 1.59
  197.1324 C15H17+ 1 197.1325 -0.59
  201.1271 C14H17O+ 1 201.1274 -1.49
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  77.0382 5301.5 87
  79.0539 22215.1 368
  81.0332 19020.9 315
  81.0696 21219 351
  83.0488 26598.2 440
  91.054 31684.3 524
  93.0696 13901 230
  95.0489 2023.3 33
  95.0853 5118.2 84
  103.0538 4213.9 69
  105.0332 8209.4 135
  105.0695 19126.3 316
  107.0488 11047.3 183
  107.0852 5966.9 98
  109.0644 60306 999
  115.0538 6289.2 104
  116.0619 1873.8 31
  117.0695 13710.6 227
  119.0493 1094.2 18
  119.0852 12062.8 199
  121.0644 2900.6 48
  121.1007 2464.1 40
  128.0616 7132.3 118
  129.0695 11621.4 192
  130.0776 2961.8 49
  131.0852 11523.5 190
  133.0642 6254.9 103
  133.1009 3341.3 55
  135.08 4787.1 79
  141.0695 7602.8 125
  142.0772 5351.6 88
  143.085 6603.9 109
  144.0576 1141.9 18
  144.0932 1240.5 20
  145.0646 2395.6 39
  145.1005 5179.6 85
  147.0801 2850.6 47
  149.0958 2319.6 38
  153.0692 5434.2 90
  154.0773 3211.9 53
  155.0851 6262.2 103
  157.0641 1708.9 28
  157.1004 3407.6 56
  159.0797 2344.7 38
  165.0696 3584.1 59
  166.0774 2240.4 37
  167.085 3754 62
  168.0927 2474.2 40
  171.0804 1409.4 23
  171.1166 1401.5 23
  173.096 1293.9 21
  179.0855 2026.8 33
  181.1004 2740.7 45
  183.1163 1433.2 23
  193.1015 1417.1 23
  197.1324 1005.5 16
  201.1271 2456.8 40
//