MassBank Record: SM873101



 Canrenone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM873101
RECORD_TITLE: Canrenone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8731

CH$NAME: Canrenone CH$NAME: Spirolactone SC 14266 CH$NAME: 10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5`-oxolane]-2`,3-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C22H28O3 CH$EXACT_MASS: 340.20384 CH$SMILES: CC12CCC3C(C=CC4=CC(=O)CCC34C)C1CCC21CCC(=O)O1 CH$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 CH$LINK: CAS 976-71-6 CH$LINK: PUBCHEM CID:319260 CH$LINK: INCHIKEY UJVLDDZCTMKXJK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 282625
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.501 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 289.2158 MS$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 2.3.1
PK$SPLASH: splash10-0006-2819000000-495791a67e12af69203d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0543 C5H7+ 1 67.0542 0.61 69.0699 C5H9+ 1 69.0699 0.73 71.0492 C4H7O+ 1 71.0491 0.45 79.0542 C6H7+ 1 79.0542 0.05 81.0699 C6H9+ 1 81.0699 0.09 83.0491 C5H7O+ 1 83.0491 -0.12 85.0647 C5H9O+ 1 85.0648 -0.67 91.0542 C7H7+ 1 91.0542 -0.59 93.0699 C7H9+ 1 93.0699 -0.28 95.0491 C6H7O+ 1 95.0491 -0.12 95.0854 C7H11+ 1 95.0855 -0.85 97.0648 C6H9O+ 1 97.0648 -0.21 99.044 C5H7O2+ 1 99.0441 -0.36 105.0699 C8H9+ 1 105.0699 -0.24 107.0855 C8H11+ 1 107.0855 -0.23 109.0647 C7H9O+ 1 109.0648 -0.56 109.101 C8H13+ 1 109.1012 -1.19 111.044 C6H7O2+ 1 111.0441 -0.25 111.0805 C7H11O+ 1 111.0804 0.15 113.0596 C6H9O2+ 1 113.0597 -1.32 117.0699 C9H9+ 1 117.0699 0.15 119.0855 C9H11+ 1 119.0855 -0.1 121.0648 C8H9O+ 1 121.0648 -0.21 121.1011 C9H13+ 1 121.1012 -0.27 123.0804 C8H11O+ 1 123.0804 -0.5 125.0596 C7H9O2+ 1 125.0597 -1.02 129.0699 C10H9+ 1 129.0699 -0.19 131.0855 C10H11+ 1 131.0855 -0.33 133.0647 C9H9O+ 1 133.0648 -0.64 133.1011 C10H13+ 1 133.1012 -0.35 135.0804 C9H11O+ 1 135.0804 -0.09 135.1168 C10H15+ 1 135.1168 -0.04 137.096 C9H13O+ 1 137.0961 -0.81 141.0697 C11H9+ 1 141.0699 -1.13 142.0778 C11H10+ 1 142.0777 0.76 143.0855 C11H11+ 1 143.0855 -0.37 145.0648 C10H9O+ 1 145.0648 0.22 145.1011 C11H13+ 1 145.1012 -0.37 147.0804 C10H11O+ 1 147.0804 -0.52 147.1167 C11H15+ 1 147.1168 -0.79 149.0961 C10H13O+ 1 149.0961 0.08 153.0908 C9H13O2+ 1 153.091 -1.14 154.0779 C12H10+ 1 154.0777 1.04 155.0855 C12H11+ 1 155.0855 -0.12 157.1011 C12H13+ 1 157.1012 -0.27 159.0805 C11H11O+ 1 159.0804 0.12 159.1168 C12H15+ 1 159.1168 -0.03 161.096 C11H13O+ 1 161.0961 -0.31 163.1117 C11H15O+ 1 163.1117 -0.44 165.0909 C10H13O2+ 1 165.091 -0.53 167.0855 C13H11+ 1 167.0855 -0.23 167.1069 C10H15O2+ 1 167.1067 1.62 169.1011 C13H13+ 1 169.1012 -0.36 170.1089 C13H14+ 1 170.109 -0.34 171.0801 C12H11O+ 1 171.0804 -2.05 171.1168 C13H15+ 1 171.1168 0.04 173.0961 C12H13O+ 1 173.0961 0.05 175.1117 C12H15O+ 1 175.1117 -0.43 177.1271 C12H17O+ 1 177.1274 -1.42 179.1067 C11H15O2+ 1 179.1067 0.05 181.101 C14H13+ 1 181.1012 -0.95 181.1222 C11H17O2+ 1 181.1223 -0.84 183.1168 C14H15+ 1 183.1168 -0.15 185.0959 C13H13O+ 1 185.0961 -1.14 185.1325 C14H17+ 1 185.1325 -0.11 186.1405 C14H18+ 1 186.1403 0.81 187.1117 C13H15O+ 1 187.1117 -0.27 189.1274 C13H17O+ 1 189.1274 0.02 193.1014 C15H13+ 1 193.1012 1.07 195.1169 C15H15+ 1 195.1168 0.24 197.1323 C15H17+ 1 197.1325 -0.81 199.1116 C14H15O+ 1 199.1117 -0.94 199.1481 C15H19+ 1 199.1481 -0.14 201.1275 C14H17O+ 1 201.1274 0.48 205.1223 C13H17O2+ 1 205.1223 -0.07 207.117 C16H15+ 1 207.1168 0.99 209.1324 C16H17+ 1 209.1325 -0.14 210.1404 C16H18+ 1 210.1403 0.25 211.1119 C15H15O+ 1 211.1117 0.67 211.1481 C16H19+ 1 211.1481 -0.09 213.1273 C15H17O+ 1 213.1274 -0.29 217.1228 C14H17O2+ 1 217.1223 2.24 221.1322 C17H17+ 1 221.1325 -1.03 223.1481 C17H19+ 1 223.1481 -0.15 225.1273 C16H17O+ 1 225.1274 -0.34 225.1637 C17H21+ 1 225.1638 -0.44 227.1431 C16H19O+ 1 227.143 0.39 235.1481 C18H19+ 1 235.1481 0 237.164 C18H21+ 1 237.1638 0.82 239.143 C17H19O+ 1 239.143 -0.38 241.1584 C17H21O+ 1 241.1587 -1.34 243.1747 C17H23O+ 1 243.1743 1.36 245.1534 C16H21O2+ 1 245.1536 -0.69 247.148 C19H19+ 1 247.1481 -0.4 249.1271 C18H17O+ 1 249.1274 -1.18 249.1639 C19H21+ 1 249.1638 0.69 253.1586 C18H21O+ 1 253.1587 -0.35 257.1534 C17H21O2+ 1 257.1536 -0.82 259.1688 C17H23O2+ 1 259.1693 -1.59 261.1633 C20H21+ 1 261.1638 -1.96 263.143 C19H19O+ 1 263.143 -0.13 263.1792 C20H23+ 1 263.1794 -0.98 265.1585 C19H21O+ 1 265.1587 -0.55 267.1745 C19H23O+ 1 267.1743 0.75 268.1816 C19H24O+ 1 268.1822 -2.25 271.1692 C18H23O2+ 1 271.1693 -0.38 277.1589 C20H21O+ 1 277.1587 0.81 277.1953 C21H25+ 1 277.1951 0.78 279.1741 C20H23O+ 1 279.1743 -1.02 281.1902 C20H25O+ 1 281.19 0.76 283.1692 C19H23O2+ 1 283.1693 -0.25 287.1793 C22H23+ 1 287.1794 -0.35 295.2055 C21H27O+ 1 295.2056 -0.48 297.1851 C20H25O2+ 1 297.1849 0.61 305.1901 C22H25O+ 1 305.19 0.28 323.2005 C22H27O2+ 1 323.2006 -0.31 341.2112 C22H29O3+ 1 341.2111 0.15 PK$NUM_PEAK: 117 PK$PEAK: m/z int. rel.int. 67.0543 534679.9 5 69.0699 225313.5 2 71.0492 760181.6 7 79.0542 2317336.8 22 81.0699 864063 8 83.0491 2724727 26 85.0647 179360.3 1 91.0542 2402147.2 23 93.0699 1961269.5 19 95.0491 217319.3 2 95.0854 578965 5 97.0648 7476546.5 73 99.044 3995424.8 39 105.0699 3937654.5 38 107.0855 26354456 259 109.0647 977247.8 9 109.101 214548.9 2 111.044 586665.7 5 111.0805 227112.4 2 113.0596 406021.8 3 117.0699 582374.4 5 119.0855 2641454 26 121.0648 696927.8 6 121.1011 1662103.1 16 123.0804 745615.9 7 125.0596 258258.1 2 129.0699 567225.1 5 131.0855 1868865.6 18 133.0647 601517.9 5 133.1011 1436995.9 14 135.0804 1145916.2 11 135.1168 317052.2 3 137.096 556530.8 5 141.0697 449284.3 4 142.0778 240126.8 2 143.0855 4750361 46 145.0648 357005.2 3 145.1011 3722615 36 147.0804 1426855.2 14 147.1167 565886.1 5 149.0961 1313757.8 12 153.0908 325869.5 3 154.0779 254524.2 2 155.0855 1000024.7 9 157.1011 1674414.9 16 159.0805 1303894.2 12 159.1168 1400180.6 13 161.096 2122273.5 20 163.1117 1141851.8 11 165.0909 656090.9 6 167.0855 213164 2 167.1069 321680.9 3 169.1011 5269366 51 170.1089 179365.2 1 171.0801 455273.3 4 171.1168 855039.8 8 173.0961 5185489 51 175.1117 2295436.2 22 177.1271 363732.4 3 179.1067 991965.1 9 181.101 766648.1 7 181.1222 104598.1 1 183.1168 1159369.2 11 185.0959 172136.1 1 185.1325 1298339.6 12 186.1405 104929 1 187.1117 10370905 102 189.1274 296555.5 2 193.1014 252139.8 2 195.1169 586043.1 5 197.1323 386888 3 199.1116 580223.1 5 199.1481 269425.4 2 201.1275 210256 2 205.1223 3556751.5 35 207.117 338904.1 3 209.1324 671665.8 6 210.1404 298759.8 2 211.1119 267381.5 2 211.1481 230062.1 2 213.1273 443821.3 4 217.1228 103202.6 1 221.1322 550544.7 5 223.1481 737646.8 7 225.1273 297831.8 2 225.1637 280149.5 2 227.1431 467661.4 4 235.1481 310938 3 237.164 228487 2 239.143 214132 2 241.1584 543203.8 5 243.1747 114056.3 1 245.1534 212005.7 2 247.148 487187 4 249.1271 213468.5 2 249.1639 215633 2 253.1586 294694.8 2 257.1534 212851.6 2 259.1688 379720.2 3 261.1633 392357.8 3 263.143 199385.4 1 263.1792 620457.6 6 265.1585 789887.4 7 267.1745 111445.5 1 268.1816 334157.8 3 271.1692 192110.6 1 277.1589 174505 1 277.1953 216557 2 279.1741 426959.5 4 281.1902 590635.2 5 283.1692 2630605.5 25 287.1793 370388 3 295.2055 433055.2 4 297.1851 178000.7 1 305.1901 1128555.2 11 323.2005 2395323 23 341.2112 101457184 999 //