MassBank Record: AC000279

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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)

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$LINK: CAS 221536-63-6
CH$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 20(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$FOCUSED_ION: BASE_PEAK 253.1784
MS$FOCUSED_ION: PRECURSOR_M/Z 253.1793
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0udi-0790000000-027b86a18db77b63f6bf
PK$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
//