ACCESSION: MSBNK-AAFC-AC000285
RECORD_TITLE: Walleminone; LC-ESI-ITFT; MS2; CE: 30; 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 30(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$SPLASH: splash10-03xr-0910000000-49fc43318568c7cf8397
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  81.0704 C6H9+ 6.32
  91.0545 C7H7+ 2.9
  93.0702 C7H9+ 3.35
  95.0858 C7H11+ 2.73
  105.0701 C8H9+ 2.02
  107.0857 C8H11+ 1.49
  109.0649 C7H9O1+ 0.94
  109.1013 C8H13+ 0.99
  119.0855 C9H11+ -0.34
  121.0648 C8H9O1+ 0.02
  121.1011 C9H13+ -0.76
  123.0803 C8H11O1+ -1.22
  123.1168 C9H15+ -0.36
  127.0752 C7H11O2+ -1.26
  131.0853 C10H11+ -1.83
  133.101 C10H13+ -1.44
  135.1166 C10H15+ -1.81
  143.0852 C11H11+ -2.38
  145.1009 C11H13+ -2.01
  147.1165 C11H15+ -2.34
  157.1009 C12H13+ -1.86
  159.1165 C12H15+ -2.16
  161.0958 C11H13O1+ -1.87
  161.132 C12H17+ -3.08
  163.1114 C11H15O1+ -2.17
  163.1477 C12H19+ -2.75
  165.0907 C10H13O2+ -1.89
  171.1165 C13H15+ -2.01
  173.1321 C13H17+ -2.29
  175.1117 C12H15O1+ -0.31
  175.1477 C13H19+ -2.56
  177.127 C12H17O1+ -2.29
  179.1064 C11H15O2+ -1.47
  189.1633 C14H21+ -2.64
  191.1426 C13H19O1+ -2.4
  199.1477 C15H19+ -2.25
  217.1582 C15H21O1+ -2.35
  235.1686 C15H23O2+ -2.86
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  69.0706 5279191.5 52
  81.0699 6819294.5 68
  91.0542 3691780.25 36
  93.0699 6426977.0 64
  95.0855 10596225.0 107
  105.0699 12308216.0 124
  107.0855 21754198.0 220
  109.0648 12569910.0 127
  109.1012 7859216.0 79
  119.0855 28438646.0 289
  121.0648 7418670.0 74
  121.1012 22530456.0 228
  123.0804 5581266.0 55
  123.1168 3354018.5 33
  127.0754 4328699.0 43
  131.0855 3576770.5 35
  133.1012 34022140.0 346
  135.1168 9022160.0 91
  143.0855 10277618.0 103
  145.1012 9802197.0 99
  147.1168 9273428.0 93
  157.1012 7217651.0 72
  159.1168 11812590.0 119
  161.0961 24927894.0 253
  161.1325 97996064.0 999
  163.1118 9125703.0 92
  163.1481 3162650.0 31
  165.091 4206518.0 41
  171.1168 3684125.75 36
  173.1325 20165068.0 204
  175.1118 8389032.0 84
  175.1481 33639044.0 342
  177.1274 22879438.0 232
  179.1067 4891232.5 48
  189.1638 16101574.0 163
  191.1431 3353084.75 33
  199.1481 12843751.0 130
  217.1587 34240108.0 348
  235.1693 57158564.0 582
//