MassBank Record: AC000280



 Walleminone; LC-ESI-ITFT; MS2; CE=30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000280
RECORD_TITLE: Walleminone; LC-ESI-ITFT; MS2; CE=30; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, J. David Miller, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE isolated standard

CH$NAME: Walleminone CH$NAME: (1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C15H24O3 CH$EXACT_MASS: 252.17255 CH$SMILES: C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O CH$IUPAC: InChI=1S/C15H24O3/c1-8-5-13(17)14(18)9(2)12(16)6-11-10(8)7-15(11,3)4/h9-11,13-14,17-18H,1,5-7H2,2-4H3/t9-,10+,11-,13-,14+/m1/s1 CH$LINK INCHIKEY: NGQXJSTYWWTPOG-VGYDOTAVSA-N CH$LINK: PUBCHEM CID:15431312
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 3.46 AC$CHROMATOGRAPHY: NAPS_RTI 991 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 253.1785 MS$FOCUSED_ION: PRECURSOR_M/Z 253.1793 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0umr-2910000000-d087711f45809df2f813 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 57.0341 57.0705 67.0547 C5H7+ 6.92 69.0339 C4H5O1+ 5.88 69.0703 C5H9+ 5.96 71.0495 C4H7O1+ 4.98 81.0702 C6H9+ 3.85 83.0494 C5H7O1+ 3.06 83.0858 C6H11+ 3.13 85.0286 C4H5O2+ 2.31 85.065 C5H9O1+ 2.37 91.0543 C7H7+ 0.7 93.07 C7H9+ 1.2 95.0492 C6H7O1+ 0.57 95.0856 C7H11+ 0.63 97.0648 C6H9O1+ 0.02 99.044 C5H7O2+ -0.57 103.039 C4H7O3+ 0.33 105.0698 C8H9+ -0.84 107.0854 C8H11+ -1.31 109.0646 C7H9O1+ -1.82 109.101 C8H13+ -1.76 111.0803 C7H11O1+ -1.35 113.0595 C6H9O2+ -1.84 119.0852 C9H11+ -2.86 121.0646 C8H9O1+ -1.64 121.1008 C9H13+ -3.24 123.0801 C8H11O1+ -2.84 123.1164 C9H15+ -3.61 125.0593 C7H9O2+ -3.26 125.0956 C8H13O1+ -4.01 127.0749 C7H11O2+ -3.62 133.1006 C10H13+ -4.45 135.1162 C10H15+ -4.77 137.0955 C9H13O1+ -4.39 137.1318 C10H17+ -5.08 139.1111 C9H15O1+ -4.7 141.0904 C8H13O2+ -4.34 145.1005 C11H13+ -4.77 147.1161 C11H15+ -5.06 149.0955 C10H13O1+ -4.04 149.1318 C11H17+ -4.67 151.1111 C10H15O1+ -4.33 151.1474 C11H19+ -4.95 153.0903 C9H13O2+ -4.65 153.1266 C10H17O1+ -5.26 155.0695 C8H11O3+ -4.97 155.1056 C9H15O2+ -6.86 159.116 C12H15+ -5.3 161.0954 C11H13O1+ -4.36 161.1316 C12H17+ -5.56 163.1109 C11H15O1+ -5.24 165.0902 C10H13O2+ -4.92 167.1058 C10H15O2+ -5.17 173.1316 C13H17+ -5.18 175.1116 C12H15O1+ -0.88 175.1472 C13H19+ -5.41 177.1265 C12H17O1+ -5.11 179.1057 C11H15O2+ -5.38 179.1417 C12H19O1+ -7.58 181.1213 C11H17O2+ -5.61 189.1628 C14H21+ -5.29 193.1215 C12H17O2+ -4.23 193.1577 C13H21O1+ -5.23 197.1163 C11H17O3+ -4.7 199.1472 C15H19+ -4.76 217.1576 C15H21O1+ -5.11 235.168 C15H23O2+ -5.41 253.1785 C15H25O3+ -5.27 PK$NUM_PEAK: 69 PK$PEAK: m/z int. rel.int. 57.0341 1109563.875 34 57.0705 1223620.5 37 67.0542 3228283.25 101 69.0335 1184380.875 36 69.0699 3826823.25 120 71.0491 1361835.5 42 81.0699 4618014.5 145 83.0491 3815214.75 120 83.0855 6070190.5 191 85.0284 1632783.5 50 85.0648 2511895.0 78 91.0542 1247837.875 38 93.0699 5433846.0 171 95.0491 3871567.5 122 95.0855 10504610.0 332 97.0648 2286240.0 71 99.0441 1732836.125 54 103.039 1636705.0 51 105.0699 4126104.0 130 107.0855 8621594.0 273 109.0648 8160647.0 258 109.1012 9036335.0 286 111.0804 1663542.5 51 113.0597 1412482.5 43 119.0855 10473457.0 331 121.0648 1007646.4375 31 121.1012 17537866.0 556 123.0804 4135216.75 130 123.1168 8346038.5 264 125.0597 8302124.0 262 125.0961 1902938.25 59 127.0754 1461339.375 45 133.1012 12072017.0 382 135.1168 9549429.0 302 137.0961 8950247.0 283 137.1325 1901014.125 59 139.1118 1480569.125 46 141.091 1144177.75 35 145.1012 2892187.5 90 147.1168 5698263.0 180 149.0961 2409306.0 75 149.1325 1532607.375 47 151.1118 3128666.75 98 151.1481 4226711.0 133 153.091 1808839.0 56 153.1274 1458180.5 45 155.0703 8187447.5 259 155.1067 2680786.5 84 159.1168 1526483.125 47 161.0961 4474387.5 141 161.1325 8980773.0 284 163.1118 7481014.5 236 165.091 2267339.25 71 167.1067 4575491.5 144 173.1325 1590568.375 49 175.1118 1797718.75 56 175.1481 13713715.0 434 177.1274 1247161.75 38 179.1067 17137794.0 543 179.1431 6094753.5 192 181.1223 7894769.5 249 189.1638 3956148.75 124 193.1223 1229049.25 38 193.1587 1893011.125 59 197.1172 2739065.5 86 199.1481 1508837.25 46 217.1587 5007444.5 158 235.1693 10330623.0 327 253.1798 31459460.0 999 //