MassBank Record: AC000278



 Walleminone; LC-ESI-ITFT; MS2; CE=10; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000278
RECORD_TITLE: Walleminone; LC-ESI-ITFT; MS2; CE=10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$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$SPLASH: splash10-0udi-0790000000-c096b1ff35e5831bad37 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 95.0856 C7H11+ 0.63 109.0647 C7H9O1+ -0.9 109.101 C8H13+ -1.76 119.0852 C9H11+ -2.86 121.1008 C9H13+ -3.24 123.1164 C9H15+ -3.61 125.0593 C7H9O2+ -3.26 133.1006 C10H13+ -4.45 135.1163 C10H15+ -4.03 137.0955 C9H13O1+ -4.39 151.1475 C11H19+ -4.29 155.0695 C8H11O3+ -4.97 161.1316 C12H17+ -5.56 163.1109 C11H15O1+ -5.24 167.1058 C10H15O2+ -5.17 175.1472 C13H19+ -5.41 179.1058 C11H15O2+ -4.82 179.1419 C12H19O1+ -6.46 181.1213 C11H17O2+ -5.61 197.1163 C11H17O3+ -4.7 217.1576 C15H21O1+ -5.11 235.168 C15H23O2+ -5.41 253.1785 C15H25O3+ -5.27 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 95.0855 3134582.5 40 109.0648 2909063.0 37 109.1012 2670094.0 33 119.0855 2488150.75 31 121.1012 5049810.0 65 123.1168 3521898.5 45 125.0597 3103829.5 39 133.1012 2800095.75 35 135.1168 2882712.75 36 137.0961 3762154.25 48 151.1481 2635399.25 33 155.0703 5082378.5 65 161.1325 3709979.75 47 163.1118 4103669.25 52 167.1067 2653704.5 33 175.1481 6673682.0 86 179.1067 8861141.0 114 179.1431 5888501.5 76 181.1223 5476173.5 70 197.1172 2676406.5 34 217.1587 5392578.0 69 235.1693 13654197.0 177 253.1798 76429048.0 999 //