ACCESSION: MSBNK-UFZ-WANA050125AF82PH
RECORD_TITLE: Canrenone; 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$NAME: Canrenone
CH$NAME: (9S,14S)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5`-oxolane]-2`,3-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₈O₃
CH$EXACT_MASS: 340.203844756
CH$SMILES: CC12CC[C@H]3C(C=CC4=CC(=O)CCC34C)[C@@H]1CCC21CCC(=O)O1
CH$IUPAC: InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16?,17-,18-,20?,21?,22?/m0/s1
CH$LINK: CAS 976-71-6
CH$LINK: CHEBI 181292
CH$LINK: PUBCHEM CID:24728626
CH$LINK: INCHIKEY UJVLDDZCTMKXJK-AFDHUMPMSA-N
CH$LINK: CHEMSPIDER 21112020
CH$LINK: COMPTOX DTXSID3045930

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355
AC$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 11.465 min

MS$FOCUSED_ION: BASE_PEAK 289.2162
MS$FOCUSED_ION: PRECURSOR_M/Z 341.2111
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5398710
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$SPLASH: splash10-0a4i-5900000000-1114eb31b3a869613254
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0177 C3H3O+ 1 55.0178 -2.42
  55.054 C4H7+ 1 55.0542 -3.75
  67.0542 C5H7+ 1 67.0542 -0.42
  71.0491 C4H7O+ 1 71.0491 -0.94
  79.0543 C6H7+ 1 79.0542 0.71
  81.0699 C6H9+ 1 81.0699 0.63
  83.0492 C5H7O+ 1 83.0491 0.37
  91.0543 C7H7+ 1 91.0542 1.19
  93.07 C7H9+ 1 93.0699 1.48
  95.0856 C7H11+ 1 95.0855 0.7
  97.0649 C6H9O+ 1 97.0648 1.55
  99.0442 C5H7O2+ 1 99.0441 1.51
  105.07 C8H9+ 1 105.0699 1.08
  107.0856 C8H11+ 1 107.0855 1.13
  109.0648 C7H9O+ 1 109.0648 -0.36
  115.0545 C9H7+ 1 115.0542 2.32
  117.0699 C9H9+ 1 117.0699 0.06
  119.0857 C9H11+ 1 119.0855 1.08
  121.0649 C8H9O+ 1 121.0648 0.75
  121.1014 C9H13+ 1 121.1012 1.88
  123.0808 C8H11O+ 1 123.0804 2.78
  128.0622 C10H8+ 1 128.0621 1.22
  129.07 C10H9+ 1 129.0699 1.33
  130.0777 C10H10+ 1 130.0777 -0.08
  131.0856 C10H11+ 1 131.0855 0.62
  133.0651 C9H9O+ 1 133.0648 2.17
  133.1015 C10H13+ 1 133.1012 2.45
  141.0701 C11H9+ 1 141.0699 1.85
  142.078 C11H10+ 1 142.0777 1.82
  143.0858 C11H11+ 1 143.0855 1.59
  145.1013 C11H13+ 1 145.1012 1.04
  147.0805 C10H11O+ 1 147.0804 0.15
  149.0959 C10H13O+ 1 149.0961 -1.39
  154.0775 C12H10+ 1 154.0777 -1.46
  155.0857 C12H11+ 1 155.0855 1.4
  157.1014 C12H13+ 1 157.1012 1.37
  159.0803 C11H11O+ 1 159.0804 -1.1
  159.1168 C12H15+ 1 159.1168 -0.39
  161.0962 C11H13O+ 1 161.0961 0.43
  167.086 C13H11+ 1 167.0855 3.03
  168.094 C13H12+ 1 168.0934 3.65
  169.1012 C13H13+ 1 169.1012 0.3
  170.1091 C13H14+ 1 170.109 0.84
  173.0961 C12H13O+ 1 173.0961 -0.09
  179.0863 C14H11+ 1 179.0855 4.38
  181.1013 C14H13+ 1 181.1012 0.46
  183.1174 C14H15+ 1 183.1168 2.88
  185.1323 C14H17+ 1 185.1325 -0.93
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  55.0177 1783 28
  55.054 2007.8 32
  67.0542 3506.3 56
  71.0491 2158.3 35
  79.0543 25993.9 421
  81.0699 3976.2 64
  83.0492 13134.6 213
  91.0543 31164.1 505
  93.07 12493.8 202
  95.0856 3084.6 50
  97.0649 21977.9 356
  99.0442 3918.4 63
  105.07 31559.8 511
  107.0856 61586.1 999
  109.0648 3940.2 63
  115.0545 1503.9 24
  117.0699 6595.1 106
  119.0857 14233.8 230
  121.0649 2085.7 33
  121.1014 2327.9 37
  123.0808 1991.1 32
  128.0622 4369.7 70
  129.07 5908.5 95
  130.0777 1854.3 30
  131.0856 10249.2 166
  133.0651 2036 33
  133.1015 3578.7 58
  141.0701 2807.8 45
  142.078 4542.3 73
  143.0858 10062.4 163
  145.1013 10197.6 165
  147.0805 1735.4 28
  149.0959 1560.3 25
  154.0775 2781.5 45
  155.0857 5877.9 95
  157.1014 4281 69
  159.0803 1676 27
  159.1168 1660.1 26
  161.0962 1703.4 27
  167.086 1640.8 26
  168.094 1553.3 25
  169.1012 3718.1 60
  170.1091 1754.3 28
  173.0961 2259.7 36
  179.0863 1864.6 30
  181.1013 2695.9 43
  183.1174 2344.5 38
  185.1323 1269.9 20
//