ACCESSION: MSBNK-AAFC-AC000278
RECORD_TITLE: Walleminone; LC-ESI-ITFT; MS2; CE: 10; 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 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$FOCUSED_ION: BASE_PEAK 253.1785
MS$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$SPLASH: splash10-0udi-0790000000-ad5e8c276a34e89c0346
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  95.0856 C7H11+ 0.63
  109.0647 C7H9O1+ -0.9
  109.101 C8H13+ -1.76
  119.0852 C9H11+ -2.86
  121.1008 C9H13+ -3.24
  123.1164 C9H15+ -3.61
  125.0593 C7H9O2+ -3.26
  133.1006 C10H13+ -4.45
  135.1163 C10H15+ -4.03
  137.0955 C9H13O1+ -4.39
  151.1475 C11H19+ -4.29
  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
  179.1419 C12H19O1+ -6.46
  181.1213 C11H17O2+ -5.61
  197.1163 C11H17O3+ -4.7
  217.1576 C15H21O1+ -5.11
  235.168 C15H23O2+ -5.41
  253.1785 C15H25O3+ -5.27
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  95.0855 3134582.5 40
  109.0648 2909063.0 37
  109.1012 2670094.0 33
  119.0855 2488150.75 31
  121.1012 5049810.0 65
  123.1168 3521898.5 45
  125.0597 3103829.5 39
  133.1012 2800095.75 35
  135.1168 2882712.75 36
  137.0961 3762154.25 48
  151.1481 2635399.25 33
  155.0703 5082378.5 65
  161.1325 3709979.75 47
  163.1118 4103669.25 52
  167.1067 2653704.5 33
  175.1481 6673682.0 86
  179.1067 8861141.0 114
  179.1431 5888501.5 76
  181.1223 5476173.5 70
  197.1172 2676406.5 34
  217.1587 5392578.0 69
  235.1693 13654197.0 177
  253.1798 76429048.0 999
//