ACCESSION: MSBNK-AAFC-AC000281
RECORD_TITLE: Walleminone; LC-ESI-ITFT; MS2; CE: 35; 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 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$FOCUSED_ION: BASE_PEAK 121.1009
MS$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$SPLASH: splash10-0l5a-2900000000-94741cce1f5350072648
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0548 C5H7+ 8.41
  69.0341 C4H5O1+ 8.78
  69.0704 C5H9+ 7.41
  71.0496 C4H7O1+ 6.39
  79.0546 C6H7+ 4.6
  81.0702 C6H9+ 3.85
  83.0495 C5H7O1+ 4.26
  83.0858 C6H11+ 3.13
  85.0287 C4H5O2+ 3.48
  85.0651 C5H9O1+ 3.55
  91.0543 C7H7+ 0.7
  93.07 C7H9+ 1.2
  95.0492 C6H7O1+ 0.57
  95.0856 C7H11+ 0.63
  97.0649 C6H9O1+ 1.05
  97.1014 C7H13+ 2.14
  99.0441 C5H7O2+ 0.44
  99.0804 C6H11O1+ -0.5
  103.0391 C4H7O3+ 1.3
  105.0699 C8H9+ 0.11
  107.0855 C8H11+ -0.37
  109.0647 C7H9O1+ -0.9
  109.1011 C8H13+ -0.84
  111.0804 C7H11O1+ -0.45
  113.0595 C6H9O2+ -1.84
  119.0853 C9H11+ -2.02
  121.0646 C8H9O1+ -1.64
  121.1009 C9H13+ -2.41
  123.0802 C8H11O1+ -2.03
  123.1165 C9H15+ -2.79
  125.0593 C7H9O2+ -3.26
  125.0958 C8H13O1+ -2.41
  127.075 C7H11O2+ -2.83
  133.1007 C10H13+ -3.7
  135.08 C9H11O1+ -3.33
  135.1163 C10H15+ -4.03
  137.0956 C9H13O1+ -3.66
  137.1319 C10H17+ -4.35
  139.1111 C9H15O1+ -4.7
  141.0903 C8H13O2+ -5.05
  143.0851 C11H11+ -3.08
  145.1005 C11H13+ -4.77
  147.0801 C10H11O1+ -2.38
  147.1162 C11H15+ -4.38
  149.0956 C10H13O1+ -3.37
  149.1318 C11H17+ -4.67
  151.1112 C10H15O1+ -3.67
  151.1475 C11H19+ -4.29
  153.0906 C9H13O2+ -2.69
  153.1266 C10H17O1+ -5.26
  155.0696 C8H11O3+ -4.32
  155.1058 C9H15O2+ -5.57
  157.1004 C12H13+ -5.04
  159.116 C12H15+ -5.3
  161.0954 C11H13O1+ -4.36
  161.1318 C12H17+ -4.32
  163.111 C11H15O1+ -4.62
  165.0903 C10H13O2+ -4.31
  167.1059 C10H15O2+ -4.57
  173.1317 C13H17+ -4.6
  175.1117 C12H15O1+ -0.31
  175.1474 C13H19+ -4.27
  177.1267 C12H17O1+ -3.99
  179.1058 C11H15O2+ -4.82
  179.1418 C12H19O1+ -7.02
  180.1138 C11H16O2+ -3.83
  181.1214 C11H17O2+ -5.06
  189.163 C14H21+ -4.23
  193.1216 C12H17O2+ -3.71
  193.1577 C13H21O1+ -5.23
  197.1165 C11H17O3+ -3.68
  199.1474 C15H19+ -3.76
  217.1577 C15H21O1+ -4.65
  235.1682 C15H23O2+ -4.56
  253.1787 C15H25O3+ -4.48
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  57.0341 1537705.0 70
  57.0705 1825021.5 84
  67.0542 3937425.0 182
  69.0335 1427768.375 65
  69.0699 4819915.0 224
  71.0491 1658969.75 76
  79.0542 1564504.0 72
  81.0699 6209796.0 289
  83.0491 4073329.0 189
  83.0855 6031981.5 280
  85.0284 1951350.625 90
  85.0648 2870717.25 133
  91.0542 1779743.375 82
  93.0699 6896932.5 321
  95.0491 4422735.0 205
  95.0855 13361683.0 623
  97.0648 3014904.25 139
  97.1012 782011.75 35
  99.0441 1875110.375 86
  99.0804 712607.9375 32
  103.039 1365191.75 62
  105.0699 5389249.0 250
  107.0855 11364025.0 529
  109.0648 8098325.0 377
  109.1012 10216832.0 476
  111.0804 2117047.5 97
  113.0597 1616314.375 74
  119.0855 14607567.0 681
  121.0648 1223602.125 56
  121.1012 21406644.0 999
  123.0804 4396056.5 204
  123.1168 8202976.5 382
  125.0597 8808488.0 410
  125.0961 2163659.5 100
  127.0754 1374025.25 63
  133.1012 14594022.0 680
  135.0804 967386.4375 44
  135.1168 9884907.0 460
  137.0961 8134754.0 379
  137.1325 1587008.375 73
  139.1118 1381613.25 63
  141.091 1080314.0 49
  143.0855 890848.6875 40
  145.1012 2970423.0 137
  147.0804 833648.3125 37
  147.1168 5821452.5 270
  149.0961 2517663.25 116
  149.1325 1204472.25 55
  151.1118 3164038.25 146
  151.1481 2849532.0 132
  153.091 1266069.5 58
  153.1274 1137134.25 52
  155.0703 6178406.5 287
  155.1067 1934950.25 89
  157.1012 794856.25 36
  159.1168 1377212.375 63
  161.0961 4652608.0 216
  161.1325 8877000.0 413
  163.1118 6794169.0 316
  165.091 1918341.25 88
  167.1067 3477617.0 161
  173.1325 1309504.75 60
  175.1118 1377725.875 63
  175.1481 13283091.0 619
  177.1274 996182.9375 45
  179.1067 12939383.0 603
  179.1431 3884031.75 180
  180.1145 890376.125 40
  181.1223 5170555.5 240
  189.1638 2966094.0 137
  193.1223 1077669.625 49
  193.1587 1412847.0 65
  197.1172 1393006.25 64
  199.1481 1111708.75 50
  217.1587 3403519.75 157
  235.1693 5529799.5 257
  253.1798 13453805.0 627
//