MassBank Record: AC000286

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Walleminone; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M-H2O+H]+

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

ACCESSION: 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$EXACT_MASS: 252.172550000000001091393642127513885498046875
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35(NCE)
AC$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$FOCUSED_ION: BASE_PEAK 161.1321
MS$FOCUSED_ION: PRECURSOR_M/Z 235.1687
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-03xr-0900000000-4c4228db5f59c750e436
PK$ANNOTATION: 67.0549 C5H7+ 9.9
  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
  135.0804 C9H11O1+ -0.37
  175.1118 C12H15O1+ 0.26
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
//