ACCESSION: MSBNK-AAFC-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$EXACT_MASS: 252.17255
CH$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$LINK: CAS 221536-63-6
CH$LINK: PUBCHEM CID:15431312
CH$LINK: COMPTOX DTXSID40891792
CH$LINK: CHEMSPIDER 71044098

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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10(NCE)
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$CHROMATOGRAPHY: RETENTION_TIME 3.44
AC$CHROMATOGRAPHY: NAPS_RTI 1094
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$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-01p9-0950000000-9b51863d2472e5f3697e
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  95.0859 C7H11+ 3.79
  105.07 C8H9+ 1.07
  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
  143.0853 C11H11+ -1.68
  145.1008 C11H13+ -2.7
  147.1165 C11H15+ -2.34
  159.1164 C12H15+ -2.79
  161.0959 C11H13O1+ -1.25
  161.132 C12H17+ -3.08
  163.1113 C11H15O1+ -2.78
  173.1321 C13H17+ -2.29
  175.1117 C12H15O1+ -0.31
  175.1477 C13H19+ -2.56
  177.1269 C12H17O1+ -2.86
  179.1063 C11H15O2+ -2.03
  189.1633 C14H21+ -2.64
  199.1477 C15H19+ -2.25
  217.1581 C15H21O1+ -2.81
  235.1686 C15H23O2+ -2.86
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
//