MassBank Record: AC000284

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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)

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$EXACT_MASS: 252.172550000000001091393642127513885498046875
CH$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: CAS 221536-63-6
CH$LINK: CHEMSPIDER 71044098
CH$LINK: COMPTOX DTXSID40891792
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: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1
AC$CHROMATOGRAPHY: NAPS_RTI 1094
AC$CHROMATOGRAPHY: RETENTION_TIME 3.44
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: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-01p9-0950000000-65111ba2acd14e17daf4
PK$ANNOTATION: 95.0858 C7H11+ 2.73
  119.0855 C9H11+ -0.34
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
//