MassBank Record: AC000283

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Walleminone; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M-H2O+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AC000283
RECORD_TITLE: Walleminone; LC-ESI-ITFT; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10(NCE)
AC$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$SPLASH: splash10-01p9-0950000000-9b51863d2472e5f3697e
PK$ANNOTATION: 95.0859 C7H11+ 3.79
  119.0855 C9H11+ -0.34
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  95.0855 2964393.5 40
  105.0699 2430918.25 33
  107.0855 7445637.5 103
  109.0648 4799880.5 66
  109.1012 2868578.75 39
  119.0855 6597711.5 91
  121.1012 6777606.0 94
  133.1012 8845379.0 123
  135.1168 3063290.5 42
  143.0855 2808930.0 38
  145.1012 2904530.5 39
  147.1168 2976800.25 40
  159.1168 4289589.0 59
  161.0961 9635970.0 134
  161.1325 46319228.0 650
  163.1118 4442164.5 61
  173.1325 7656000.5 106
  175.1118 3427920.25 47
  175.1481 14026764.0 196
  177.1274 6478650.5 90
  179.1067 2370894.75 32
  189.1638 7683489.5 107
  199.1481 6404275.5 89
  217.1587 23805928.0 333
  235.1693 71140824.0 999
//