ACCESSION: MSBNK-UFZ-WANA221925AF82PH
RECORD_TITLE: Gestoden; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a7l-5900000000-0296554a4b2d92731fbf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0382 C6H5+ 1 77.0386 -4.37
  79.0539 C6H7+ 1 79.0542 -3.93
  81.0332 C5H5O+ 1 81.0335 -3.79
  81.0696 C6H9+ 1 81.0699 -3.89
  83.0488 C5H7O+ 1 83.0491 -3.86
  91.0539 C7H7+ 1 91.0542 -3.42
  93.0695 C7H9+ 1 93.0699 -3.69
  95.0488 C6H7O+ 1 95.0491 -3.38
  95.0852 C7H11+ 1 95.0855 -3.63
  103.0538 C8H7+ 1 103.0542 -4
  105.0332 C7H5O+ 1 105.0335 -2.76
  105.0695 C8H9+ 1 105.0699 -3.93
  107.0488 C7H7O+ 1 107.0491 -3.21
  107.0853 C8H11+ 1 107.0855 -2.51
  109.0644 C7H9O+ 1 109.0648 -3.58
  115.0538 C9H7+ 1 115.0542 -3.78
  116.0616 C9H8+ 1 116.0621 -3.62
  117.0695 C9H9+ 1 117.0699 -3.2
  119.085 C9H11+ 1 119.0855 -4.05
  123.0801 C8H11O+ 1 123.0804 -3.1
  128.0616 C10H8+ 1 128.0621 -3.18
  129.0694 C10H9+ 1 129.0699 -3.51
  131.085 C10H11+ 1 131.0855 -3.69
  133.101 C10H13+ 1 133.1012 -1.67
  135.08 C9H11O+ 1 135.0804 -3.5
  141.0694 C11H9+ 1 141.0699 -3.13
  142.0773 C11H10+ 1 142.0777 -3.12
  143.0853 C11H11+ 1 143.0855 -1.39
  144.0928 C11H12+ 1 144.0934 -3.61
  145.0644 C10H9O+ 1 145.0648 -2.79
  145.1007 C11H13+ 1 145.1012 -3.06
  153.0692 C12H9+ 1 153.0699 -4.15
  154.0772 C12H10+ 1 154.0777 -3.54
  155.0852 C12H11+ 1 155.0855 -2.24
  157.0645 C11H9O+ 1 157.0648 -2.08
  157.1007 C12H13+ 1 157.1012 -2.81
  159.0804 C11H11O+ 1 159.0804 0.05
  165.0696 C13H9+ 1 165.0699 -1.56
  166.0781 C13H10+ 1 166.0777 2.4
  167.0853 C13H11+ 1 167.0855 -1.54
  171.117 C13H15+ 1 171.1168 0.93
  179.0847 C14H11+ 1 179.0855 -4.74
  183.1165 C14H15+ 1 183.1168 -1.95
  193.1006 C15H13+ 1 193.1012 -3.15
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  77.0382 4709.8 126
  79.0539 21194.8 571
  81.0332 12929.3 348
  81.0696 19264.2 519
  83.0488 17225.6 464
  91.0539 31352.8 845
  93.0695 9235.7 249
  95.0488 1822.9 49
  95.0852 2551.9 68
  103.0538 4125.6 111
  105.0332 5632.6 151
  105.0695 17417.5 469
  107.0488 9114.5 245
  107.0853 2881 77
  109.0644 37048.4 999
  115.0538 7996.5 215
  116.0616 2333 62
  117.0695 9826.1 264
  119.085 6308.3 170
  123.0801 1343.7 36
  128.0616 8470.9 228
  129.0694 9916.6 267
  131.085 6528.3 176
  133.101 1986.6 53
  135.08 1598 43
  141.0694 6877.9 185
  142.0773 3511.2 94
  143.0853 3622.2 97
  144.0928 1568.5 42
  145.0644 1521 41
  145.1007 2024.8 54
  153.0692 4916.8 132
  154.0772 2407.5 64
  155.0852 4486.7 120
  157.0645 1682.9 45
  157.1007 1940.1 52
  159.0804 1487.3 40
  165.0696 3768.9 101
  166.0781 1008.4 27
  167.0853 3759.6 101
  171.117 1014.6 27
  179.0847 1821 49
  183.1165 1889.7 50
  193.1006 1766.1 47
//