MassBank Record: AC000281



 Walleminone; LC-ESI-ITFT; MS2; CE=35; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000281
RECORD_TITLE: Walleminone; LC-ESI-ITFT; MS2; CE=35; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 AC$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 121.1009 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$SPLASH: splash10-0l5a-2900000000-95045aeca87b9c84301b PK$ANNOTATION: m/z tentative_formula mass error(ppm) 57.0341 57.0705 67.0548 C5H7+ 8.41 69.0341 C4H5O1+ 8.78 69.0704 C5H9+ 7.41 71.0496 C4H7O1+ 6.39 79.0546 C6H7+ 4.6 81.0702 C6H9+ 3.85 83.0495 C5H7O1+ 4.26 83.0858 C6H11+ 3.13 85.0287 C4H5O2+ 3.48 85.0651 C5H9O1+ 3.55 91.0543 C7H7+ 0.7 93.07 C7H9+ 1.2 95.0492 C6H7O1+ 0.57 95.0856 C7H11+ 0.63 97.0649 C6H9O1+ 1.05 97.1014 C7H13+ 2.14 99.0441 C5H7O2+ 0.44 99.0804 C6H11O1+ -0.5 103.0391 C4H7O3+ 1.3 105.0699 C8H9+ 0.11 107.0855 C8H11+ -0.37 109.0647 C7H9O1+ -0.9 109.1011 C8H13+ -0.84 111.0804 C7H11O1+ -0.45 113.0595 C6H9O2+ -1.84 119.0853 C9H11+ -2.02 121.0646 C8H9O1+ -1.64 121.1009 C9H13+ -2.41 123.0802 C8H11O1+ -2.03 123.1165 C9H15+ -2.79 125.0593 C7H9O2+ -3.26 125.0958 C8H13O1+ -2.41 127.075 C7H11O2+ -2.83 133.1007 C10H13+ -3.7 135.08 C9H11O1+ -3.33 135.1163 C10H15+ -4.03 137.0956 C9H13O1+ -3.66 137.1319 C10H17+ -4.35 139.1111 C9H15O1+ -4.7 141.0903 C8H13O2+ -5.05 143.0851 C11H11+ -3.08 145.1005 C11H13+ -4.77 147.0801 C10H11O1+ -2.38 147.1162 C11H15+ -4.38 149.0956 C10H13O1+ -3.37 149.1318 C11H17+ -4.67 151.1112 C10H15O1+ -3.67 151.1475 C11H19+ -4.29 153.0906 C9H13O2+ -2.69 153.1266 C10H17O1+ -5.26 155.0696 C8H11O3+ -4.32 155.1058 C9H15O2+ -5.57 157.1004 C12H13+ -5.04 159.116 C12H15+ -5.3 161.0954 C11H13O1+ -4.36 161.1318 C12H17+ -4.32 163.111 C11H15O1+ -4.62 165.0903 C10H13O2+ -4.31 167.1059 C10H15O2+ -4.57 173.1317 C13H17+ -4.6 175.1117 C12H15O1+ -0.31 175.1474 C13H19+ -4.27 177.1267 C12H17O1+ -3.99 179.1058 C11H15O2+ -4.82 179.1418 C12H19O1+ -7.02 180.1138 C11H16O2+ -3.83 181.1214 C11H17O2+ -5.06 189.163 C14H21+ -4.23 193.1216 C12H17O2+ -3.71 193.1577 C13H21O1+ -5.23 197.1165 C11H17O3+ -3.68 199.1474 C15H19+ -3.76 217.1577 C15H21O1+ -4.65 235.1682 C15H23O2+ -4.56 253.1787 C15H25O3+ -4.48 PK$NUM_PEAK: 77 PK$PEAK: m/z int. rel.int. 57.0341 1537705.0 70 57.0705 1825021.5 84 67.0542 3937425.0 182 69.0335 1427768.375 65 69.0699 4819915.0 224 71.0491 1658969.75 76 79.0542 1564504.0 72 81.0699 6209796.0 289 83.0491 4073329.0 189 83.0855 6031981.5 280 85.0284 1951350.625 90 85.0648 2870717.25 133 91.0542 1779743.375 82 93.0699 6896932.5 321 95.0491 4422735.0 205 95.0855 13361683.0 623 97.0648 3014904.25 139 97.1012 782011.75 35 99.0441 1875110.375 86 99.0804 712607.9375 32 103.039 1365191.75 62 105.0699 5389249.0 250 107.0855 11364025.0 529 109.0648 8098325.0 377 109.1012 10216832.0 476 111.0804 2117047.5 97 113.0597 1616314.375 74 119.0855 14607567.0 681 121.0648 1223602.125 56 121.1012 21406644.0 999 123.0804 4396056.5 204 123.1168 8202976.5 382 125.0597 8808488.0 410 125.0961 2163659.5 100 127.0754 1374025.25 63 133.1012 14594022.0 680 135.0804 967386.4375 44 135.1168 9884907.0 460 137.0961 8134754.0 379 137.1325 1587008.375 73 139.1118 1381613.25 63 141.091 1080314.0 49 143.0855 890848.6875 40 145.1012 2970423.0 137 147.0804 833648.3125 37 147.1168 5821452.5 270 149.0961 2517663.25 116 149.1325 1204472.25 55 151.1118 3164038.25 146 151.1481 2849532.0 132 153.091 1266069.5 58 153.1274 1137134.25 52 155.0703 6178406.5 287 155.1067 1934950.25 89 157.1012 794856.25 36 159.1168 1377212.375 63 161.0961 4652608.0 216 161.1325 8877000.0 413 163.1118 6794169.0 316 165.091 1918341.25 88 167.1067 3477617.0 161 173.1325 1309504.75 60 175.1118 1377725.875 63 175.1481 13283091.0 619 177.1274 996182.9375 45 179.1067 12939383.0 603 179.1431 3884031.75 180 180.1145 890376.125 40 181.1223 5170555.5 240 189.1638 2966094.0 137 193.1223 1077669.625 49 193.1587 1412847.0 65 197.1172 1393006.25 64 199.1481 1111708.75 50 217.1587 3403519.75 157 235.1693 5529799.5 257 253.1798 13453805.0 627 //