MassBank Record: AC000284



 Walleminone; LC-ESI-ITFT; MS2; CE=20; R=17500; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000284
RECORD_TITLE: Walleminone; LC-ESI-ITFT; MS2; CE=20; R=17500; [M-H2O+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 235.1686 MS$FOCUSED_ION: PRECURSOR_M/Z 235.1687 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-01p9-0950000000-8b86d985f18cd312bb82 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 95.0858 C7H11+ 2.73 105.0701 C8H9+ 2.02 107.0857 C8H11+ 1.49 109.0649 C7H9O1+ 0.94 109.1013 C8H13+ 0.99 119.0855 C9H11+ -0.34 121.1011 C9H13+ -0.76 133.1009 C10H13+ -2.19 135.1166 C10H15+ -1.81 143.0852 C11H11+ -2.38 145.1008 C11H13+ -2.7 147.1164 C11H15+ -3.02 159.1165 C12H15+ -2.16 161.0959 C11H13O1+ -1.25 161.132 C12H17+ -3.08 163.1114 C11H15O1+ -2.17 173.1321 C13H17+ -2.29 175.1117 C12H15O1+ -0.31 175.1477 C13H19+ -2.56 177.1269 C12H17O1+ -2.86 179.1062 C11H15O2+ -2.59 189.1633 C14H21+ -2.64 199.1478 C15H19+ -1.75 217.1581 C15H21O1+ -2.81 235.1686 C15H23O2+ -2.86 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 95.0855 4633663.5 38 105.0699 4105767.25 33 107.0855 11620019.0 97 109.0648 7581732.0 63 109.1012 4057074.0 33 119.0855 10164474.0 84 121.1012 11052472.0 92 133.1012 14460465.0 121 135.1168 5047523.5 41 143.0855 4667046.5 38 145.1012 4992657.5 41 147.1168 4449873.0 36 159.1168 6768967.5 56 161.0961 15277643.0 127 161.1325 72067368.0 607 163.1118 7600099.0 63 173.1325 12313550.0 102 175.1118 6119372.5 50 175.1481 24204638.0 203 177.1274 11309372.0 94 179.1067 3922591.25 32 189.1638 12344995.0 103 199.1481 10306354.0 86 217.1587 39759504.0 334 235.1693 118433576.0 999 //