ACCESSION: MSBNK-AAFC-AC000287
RECORD_TITLE: Walleminone; LC-ESI-ITFT; MS2; CE: 40; 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 40(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$FOCUSED_ION: BASE_PEAK 161.132
MS$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$SPLASH: splash10-08fr-1900000000-6bdf33d30526af774859
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0549 C5H7+ 9.9
  69.0705 C5H9+ 8.86
  79.0547 C6H7+ 5.87
  81.0704 C6H9+ 6.32
  83.0496 C5H7O1+ 5.47
  83.086 C6H11+ 5.54
  91.0545 C7H7+ 2.9
  93.0701 C7H9+ 2.28
  95.0858 C7H11+ 2.73
  105.07 C8H9+ 1.07
  107.0856 C8H11+ 0.56
  109.0649 C7H9O1+ 0.94
  109.1012 C8H13+ 0.07
  111.0806 C7H11O1+ 1.35
  117.0698 C9H9+ -0.75
  119.0854 C9H11+ -1.18
  121.0647 C8H9O1+ -0.81
  121.1011 C9H13+ -0.76
  123.0803 C8H11O1+ -1.22
  123.1167 C9H15+ -1.17
  127.0752 C7H11O2+ -1.26
  131.0853 C10H11+ -1.83
  133.1009 C10H13+ -2.19
  135.0802 C9H11O1+ -1.85
  135.1165 C10H15+ -2.55
  137.0958 C9H13O1+ -2.2
  143.0852 C11H11+ -2.38
  145.1008 C11H13+ -2.7
  147.08 C10H11O1+ -3.06
  147.1165 C11H15+ -2.34
  157.1007 C12H13+ -3.13
  159.1164 C12H15+ -2.79
  161.0957 C11H13O1+ -2.5
  161.132 C12H17+ -3.08
  163.1113 C11H15O1+ -2.78
  165.0906 C10H13O2+ -2.5
  171.1163 C13H15+ -3.18
  173.132 C13H17+ -2.86
  175.1115 C12H15O1+ -1.45
  175.1477 C13H19+ -2.56
  177.1269 C12H17O1+ -2.86
  189.1632 C14H21+ -3.17
  191.1424 C13H19O1+ -3.44
  199.1477 C15H19+ -2.25
  217.1581 C15H21O1+ -2.81
  235.1685 C15H23O2+ -3.28
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  67.0542 2186676.75 38
  69.0699 5698107.5 101
  79.0542 2510118.5 44
  81.0699 6141443.5 109
  83.0491 2420049.0 42
  83.0855 2260056.75 39
  91.0542 4303816.0 76
  93.0699 7942508.0 141
  95.0855 9406479.0 168
  105.0699 16527164.0 296
  107.0855 19222856.0 344
  109.0648 9280275.0 165
  109.1012 6158330.0 109
  111.0804 1821206.5 31
  117.0699 2314445.25 40
  119.0855 29722470.0 533
  121.0648 6258656.5 111
  121.1012 16779592.0 300
  123.0804 3875572.75 68
  123.1168 2103906.75 36
  127.0754 2393922.75 42
  131.0855 4867799.5 86
  133.1012 29259504.0 524
  135.0804 2054043.625 35
  135.1168 6359210.0 113
  137.0961 2014998.625 35
  143.0855 6719798.5 119
  145.1012 8471293.0 151
  147.0804 2249537.75 39
  147.1168 7677536.5 137
  157.1012 5527234.5 98
  159.1168 8372467.0 149
  161.0961 13623369.0 243
  161.1325 55631456.0 999
  163.1118 4004445.25 70
  165.091 2015622.5 35
  171.1168 2381451.75 41
  173.1325 12207462.0 218
  175.1118 3637829.25 64
  175.1481 18904548.0 338
  177.1274 10104932.0 180
  189.1638 6523200.5 116
  191.1431 1804600.125 31
  199.1481 5323755.0 94
  217.1587 9033930.0 161
  235.1693 9955261.0 177
//