ACCESSION: MSBNK-AAFC-AC000286
RECORD_TITLE: Walleminone; LC-ESI-ITFT; MS2; CE: 35; 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 35(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$FOCUSED_ION: BASE_PEAK 161.1321
MS$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$SPLASH: splash10-03xr-0900000000-4c4228db5f59c750e436
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0549 C5H7+ 9.9
  81.0704 C6H9+ 6.32
  83.0496 C5H7O1+ 5.47
  83.086 C6H11+ 5.54
  91.0545 C7H7+ 2.9
  93.0702 C7H9+ 3.35
  95.0859 C7H11+ 3.79
  105.0701 C8H9+ 2.02
  107.0857 C8H11+ 1.49
  109.065 C7H9O1+ 1.85
  109.1013 C8H13+ 0.99
  117.0699 C9H9+ 0.1
  119.0855 C9H11+ -0.34
  121.0648 C8H9O1+ 0.02
  121.1012 C9H13+ 0.07
  123.0804 C8H11O1+ -0.41
  123.1167 C9H15+ -1.17
  127.0752 C7H11O2+ -1.26
  131.0853 C10H11+ -1.83
  133.101 C10H13+ -1.44
  135.0804 C9H11O1+ -0.37
  135.1166 C10H15+ -1.81
  143.0853 C11H11+ -1.68
  145.101 C11H13+ -1.32
  147.0801 C10H11O1+ -2.38
  147.1165 C11H15+ -2.34
  157.1009 C12H13+ -1.86
  159.1165 C12H15+ -2.16
  161.0959 C11H13O1+ -1.25
  161.1321 C12H17+ -2.46
  163.1113 C11H15O1+ -2.78
  165.0905 C10H13O2+ -3.1
  171.1166 C13H15+ -1.43
  173.1321 C13H17+ -2.29
  175.1118 C12H15O1+ 0.26
  175.1477 C13H19+ -2.56
  177.127 C12H17O1+ -2.29
  179.1063 C11H15O2+ -2.03
  189.1634 C14H21+ -2.11
  199.1478 C15H19+ -1.75
  217.1582 C15H21O1+ -2.35
  235.1687 C15H23O2+ -2.43
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  67.0542 4502186.5 32
  69.0706 9962733.0 72
  81.0699 11990190.0 87
  83.0491 4466686.0 31
  83.0855 4856932.0 34
  91.0542 7158270.5 51
  93.0699 14023436.0 102
  95.0855 19395618.0 142
  105.0699 26779146.0 196
  107.0855 37909424.0 278
  109.0648 19165698.0 140
  109.1012 12335375.0 90
  117.0699 4623143.5 33
  119.0855 57317984.0 422
  121.0648 14681977.0 107
  121.1012 31431036.0 230
  123.0804 8456766.0 61
  123.1168 4545453.5 32
  127.0754 5565687.5 40
  131.0855 8344175.5 60
  133.1012 57319892.0 422
  135.0804 4963985.5 35
  135.1168 12341126.0 90
  143.0855 16276165.0 119
  145.1012 17269020.0 126
  147.0804 4864041.0 34
  147.1168 15925578.0 116
  157.1012 11330469.0 82
  159.1168 17968708.0 131
  161.0961 35530036.0 261
  161.1325 135479808.0 999
  163.1118 9476126.0 68
  165.091 5039211.5 36
  171.1168 5953415.5 42
  173.1325 31590410.0 232
  175.1118 10097412.0 73
  175.1481 46490836.0 342
  177.1274 30662436.0 225
  179.1067 5593045.0 40
  189.1638 18077296.0 132
  199.1481 14365492.0 105
  217.1587 33882776.0 249
  235.1693 43133940.0 317
//