MassBank Record: AC000279



 Walleminone; LC-ESI-ITFT; MS2; CE=20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000279
RECORD_TITLE: Walleminone; LC-ESI-ITFT; MS2; CE=20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$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 253.1784 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$SPLASH: splash10-0udi-0790000000-9d3b972dfdf75c34ce95 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 95.0856 C7H11+ 0.63 109.0646 C7H9O1+ -1.82 109.101 C8H13+ -1.76 119.0851 C9H11+ -3.69 121.1008 C9H13+ -3.24 123.1164 C9H15+ -3.61 125.0592 C7H9O2+ -4.06 133.1006 C10H13+ -4.45 135.1162 C10H15+ -4.77 137.0954 C9H13O1+ -5.12 151.1474 C11H19+ -4.95 155.0695 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+ -4.82 179.1418 C12H19O1+ -7.02 181.1212 C11H17O2+ -6.16 197.1163 C11H17O3+ -4.7 217.1576 C15H21O1+ -5.11 235.168 C15H23O2+ -5.41 253.1784 C15H25O3+ -5.66 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 95.0855 5149427.0 43 109.0648 4287949.0 35 109.1012 4421760.5 36 119.0855 3943990.75 32 121.1012 7512217.0 63 123.1168 5271250.5 44 125.0597 4704445.0 39 133.1012 5290244.5 44 135.1168 3830761.5 31 137.0961 5725165.5 48 151.1481 4377793.0 36 155.0703 8391060.0 70 161.1325 6244167.0 52 163.1118 6374813.5 53 167.1067 4514826.0 37 175.1481 10016278.0 84 179.1067 15518430.0 131 179.1431 8597803.0 72 181.1223 7983223.5 67 197.1172 3837800.25 31 217.1587 7793237.0 65 235.1693 20837246.0 177 253.1798 116781472.0 999 //