MassBank Record: UF416403



 Canrenone; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF416403
RECORD_TITLE: Canrenone; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4164

CH$NAME: Canrenone CH$NAME: (8R,9S,10R,13S,14S,17R)-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$EXACT_MASS: 340.2038 CH$SMILES: C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]21CCC(=O)O1 CH$IUPAC: InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1 CH$LINK: CAS 976-71-6 CH$LINK: KEGG D03363 CH$LINK: PUBCHEM CID:13789 CH$LINK: INCHIKEY UJVLDDZCTMKXJK-WNHSNXHDSA-N CH$LINK: CHEMSPIDER 13192
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 CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 24.610 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 299.1997 MS$FOCUSED_ION: PRECURSOR_M/Z 341.2111 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0079-0962000000-d3aa34556f83b16405c8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 103.0542 C8H7+ 1 103.0542 0.08 105.0696 C8H9+ 1 105.0699 -2.37 107.0853 C8H11+ 1 107.0855 -2.24 115.0543 C9H7+ 1 115.0542 0.36 117.07 C9H9+ 1 117.0699 0.77 119.0854 C9H11+ 1 119.0855 -0.83 121.101 C9H13+ 1 121.1012 -1.5 128.0617 C10H8+ 1 128.0621 -2.8 129.0695 C10H9+ 1 129.0699 -3.04 131.0855 C10H11+ 1 131.0855 -0.01 133.0643 C9H9O+ 1 133.0648 -3.55 133.1009 C10H13+ 1 133.1012 -1.78 135.0802 C9H11O+ 1 135.0804 -1.74 135.1168 C10H15+ 1 135.1168 0 137.096 C9H13O+ 1 137.0961 -0.89 141.0697 C11H9+ 1 141.0699 -1.3 143.0853 C11H11+ 1 143.0855 -1.78 145.0646 C10H9O+ 1 145.0648 -1.45 145.1009 C11H13+ 1 145.1012 -1.62 147.0801 C10H11O+ 1 147.0804 -2.12 147.1168 C11H15+ 1 147.1168 -0.21 149.0958 C10H13O+ 1 149.0961 -2.06 153.0912 C9H13O2+ 1 153.091 1.08 154.0776 C12H10+ 1 154.0777 -0.97 155.0853 C12H11+ 1 155.0855 -1.21 157.1011 C12H13+ 1 157.1012 -0.21 159.0803 C11H11O+ 1 159.0804 -1 159.1165 C12H15+ 1 159.1168 -1.91 161.0959 C11H13O+ 1 161.0961 -1.24 163.1116 C11H15O+ 1 163.1117 -0.92 165.0913 C10H13O2+ 1 165.091 1.59 167.0859 C13H11+ 1 167.0855 2.49 167.1066 C10H15O2+ 1 167.1067 -0.5 169.1009 C13H13+ 1 169.1012 -1.56 171.0801 C12H11O+ 1 171.0804 -1.9 171.1165 C13H15+ 1 171.1168 -1.69 173.0958 C12H13O+ 1 173.0961 -1.5 175.1115 C12H15O+ 1 175.1117 -1.36 177.1272 C12H17O+ 1 177.1274 -1.32 179.1064 C11H15O2+ 1 179.1067 -1.4 181.1009 C14H13+ 1 181.1012 -1.29 183.1166 C14H15+ 1 183.1168 -1 185.0955 C13H13O+ 1 185.0961 -3.38 185.1325 C14H17+ 1 185.1325 -0.13 187.1114 C13H15O+ 1 187.1117 -1.69 189.1271 C13H17O+ 1 189.1274 -1.41 193.1006 C15H13+ 1 193.1012 -2.81 195.1169 C15H15+ 1 195.1168 0.45 197.0958 C14H13O+ 1 197.0961 -1.33 197.1319 C15H17+ 1 197.1325 -2.92 199.1115 C14H15O+ 1 199.1117 -1.43 199.1481 C15H19+ 1 199.1481 -0.33 201.1275 C14H17O+ 1 201.1274 0.74 205.122 C13H17O2+ 1 205.1223 -1.52 207.1163 C16H15+ 1 207.1168 -2.66 207.1384 C13H19O2+ 1 207.138 1.93 209.0956 C15H13O+ 1 209.0961 -2.48 209.1322 C16H17+ 1 209.1325 -1.21 211.1115 C15H15O+ 1 211.1117 -1.33 211.1476 C16H19+ 1 211.1481 -2.67 213.127 C15H17O+ 1 213.1274 -1.85 215.1427 C15H19O+ 1 215.143 -1.59 217.1222 C14H17O2+ 1 217.1223 -0.44 219.1386 C14H19O2+ 1 219.138 2.88 221.1321 C17H17+ 1 221.1325 -1.61 223.1114 C16H15O+ 1 223.1117 -1.72 223.1478 C17H19+ 1 223.1481 -1.28 225.127 C16H17O+ 1 225.1274 -1.53 225.163 C17H21+ 1 225.1638 -3.6 227.1426 C16H19O+ 1 227.143 -1.89 231.1165 C18H15+ 1 231.1168 -1.5 231.1372 C15H19O2+ 1 231.138 -3.47 235.1475 C18H19+ 1 235.1481 -2.64 237.1271 C17H17O+ 1 237.1274 -1.38 237.163 C18H21+ 1 237.1638 -3.41 239.1425 C17H19O+ 1 239.143 -2.35 241.1585 C17H21O+ 1 241.1587 -0.95 243.1747 C17H23O+ 1 243.1743 1.42 245.1325 C19H17+ 1 245.1325 0.23 245.1534 C16H21O2+ 1 245.1536 -0.93 247.1478 C19H19+ 1 247.1481 -1.51 249.1272 C18H17O+ 1 249.1274 -0.92 249.1634 C19H21+ 1 249.1638 -1.57 251.1432 C18H19O+ 1 251.143 0.53 253.1587 C18H21O+ 1 253.1587 -0.15 257.1531 C17H21O2+ 1 257.1536 -2.09 259.1475 C20H19+ 1 259.1481 -2.39 259.1689 C17H23O2+ 1 259.1693 -1.26 261.1637 C20H21+ 1 261.1638 -0.39 263.1429 C19H19O+ 1 263.143 -0.48 263.1791 C20H23+ 1 263.1794 -1.21 265.1584 C19H21O+ 1 265.1587 -1.18 267.138 C18H19O2+ 1 267.138 -0.01 267.1741 C19H23O+ 1 267.1743 -0.72 268.1821 C19H24O+ 1 268.1822 -0.33 271.1679 C18H23O2+ 1 271.1693 -4.98 277.1582 C20H21O+ 1 277.1587 -1.63 277.1946 C21H25+ 1 277.1951 -1.55 279.1741 C20H23O+ 1 279.1743 -0.75 281.1535 C19H21O2+ 1 281.1536 -0.51 281.1899 C20H25O+ 1 281.19 -0.32 283.1689 C19H23O2+ 1 283.1693 -1.16 287.1791 C22H23+ 1 287.1794 -1.02 295.1682 C20H23O2+ 1 295.1693 -3.66 295.2053 C21H27O+ 1 295.2056 -1.01 297.1844 C20H25O2+ 1 297.1849 -1.8 305.1896 C22H25O+ 1 305.19 -1.22 323.2001 C22H27O2+ 1 323.2006 -1.27 341.2107 C22H29O3+ 1 341.2111 -1.19 PK$NUM_PEAK: 109 PK$PEAK: m/z int. rel.int. 103.0542 41001.4 3 105.0696 209000.6 18 107.0853 814329 71 115.0543 47442.8 4 117.07 141013.6 12 119.0854 233996.4 20 121.101 193590.6 16 128.0617 138556.2 12 129.0695 63682.2 5 131.0855 237474.4 20 133.0643 60395.7 5 133.1009 93311.2 8 135.0802 169592.5 14 135.1168 46830.1 4 137.096 274011.2 23 141.0697 349811.8 30 143.0853 1691772.8 147 145.0646 58492.9 5 145.1009 1010787.8 88 147.0801 269143.2 23 147.1168 79715.1 6 149.0958 150628.7 13 153.0912 97179.5 8 154.0776 124281.2 10 155.0853 325299.9 28 157.1011 269621.8 23 159.0803 402431.6 35 159.1165 253956.1 22 161.0959 675484.8 59 163.1116 308150.2 26 165.0913 89974.1 7 167.0859 45040.6 3 167.1066 80113.5 7 169.1009 4140531.8 362 171.0801 370516.4 32 171.1165 142771.2 12 173.0958 2269732.2 198 175.1115 627998.7 54 177.1272 83742.5 7 179.1064 408086.5 35 181.1009 193277.5 16 183.1166 246778.4 21 185.0955 84747.8 7 185.1325 172369.5 15 187.1114 11426165 999 189.1271 124490.6 10 193.1006 71145.3 6 195.1169 202456.4 17 197.0958 79631.2 6 197.1319 117636.6 10 199.1115 352625.2 30 199.1481 121960.8 10 201.1275 178261.7 15 205.122 2332370.5 203 207.1163 96248.3 8 207.1384 113920.9 9 209.0956 67553.9 5 209.1322 443993.8 38 211.1115 159178.5 13 211.1476 48210.1 4 213.127 390789.6 34 215.1427 100293.8 8 217.1222 59184.6 5 219.1386 67578.6 5 221.1321 240206.8 21 223.1114 124666.4 10 223.1478 365716.7 31 225.127 243907.4 21 225.163 125441.5 10 227.1426 370255.1 32 231.1165 91643.7 8 231.1372 46139.1 4 235.1475 202065.9 17 237.1271 90868.1 7 237.163 87515.4 7 239.1425 129091.6 11 241.1585 638316.2 55 243.1747 63732.8 5 245.1325 130220.2 11 245.1534 286404.6 25 247.1478 352920.7 30 249.1272 242216.3 21 249.1634 209204.6 18 251.1432 64509.5 5 253.1587 217418.5 19 257.1531 152894 13 259.1475 153140.8 13 259.1689 443416.6 38 261.1637 408392.4 35 263.1429 322066.2 28 263.1791 539905.8 47 265.1584 1340827.8 117 267.138 104255.7 9 267.1741 152835.9 13 268.1821 382005.5 33 271.1679 81304.3 7 277.1582 280451.9 24 277.1946 419762.8 36 279.1741 518499.6 45 281.1535 260000.8 22 281.1899 644503.2 56 283.1689 4066601.5 355 287.1791 982492.8 85 295.1682 123445.6 10 295.2053 633838.7 55 297.1844 147180.6 12 305.1896 3284737.8 287 323.2001 3912375.2 342 341.2107 343124.2 29 //