ACCESSION: MSBNK-AAFC-AC000280
RECORD_TITLE: Walleminone; LC-ESI-ITFT; MS2; CE: 30; 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 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$FOCUSED_ION: BASE_PEAK 253.1785
MS$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$SPLASH: splash10-0umr-2910000000-28062f824238c7ee7739
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0547 C5H7+ 6.92
  69.0339 C4H5O1+ 5.88
  69.0703 C5H9+ 5.96
  71.0495 C4H7O1+ 4.98
  81.0702 C6H9+ 3.85
  83.0494 C5H7O1+ 3.06
  83.0858 C6H11+ 3.13
  85.0286 C4H5O2+ 2.31
  85.065 C5H9O1+ 2.37
  91.0543 C7H7+ 0.7
  93.07 C7H9+ 1.2
  95.0492 C6H7O1+ 0.57
  95.0856 C7H11+ 0.63
  97.0648 C6H9O1+ 0.02
  99.044 C5H7O2+ -0.57
  103.039 C4H7O3+ 0.33
  105.0698 C8H9+ -0.84
  107.0854 C8H11+ -1.31
  109.0646 C7H9O1+ -1.82
  109.101 C8H13+ -1.76
  111.0803 C7H11O1+ -1.35
  113.0595 C6H9O2+ -1.84
  119.0852 C9H11+ -2.86
  121.0646 C8H9O1+ -1.64
  121.1008 C9H13+ -3.24
  123.0801 C8H11O1+ -2.84
  123.1164 C9H15+ -3.61
  125.0593 C7H9O2+ -3.26
  125.0956 C8H13O1+ -4.01
  127.0749 C7H11O2+ -3.62
  133.1006 C10H13+ -4.45
  135.1162 C10H15+ -4.77
  137.0955 C9H13O1+ -4.39
  137.1318 C10H17+ -5.08
  139.1111 C9H15O1+ -4.7
  141.0904 C8H13O2+ -4.34
  145.1005 C11H13+ -4.77
  147.1161 C11H15+ -5.06
  149.0955 C10H13O1+ -4.04
  149.1318 C11H17+ -4.67
  151.1111 C10H15O1+ -4.33
  151.1474 C11H19+ -4.95
  153.0903 C9H13O2+ -4.65
  153.1266 C10H17O1+ -5.26
  155.0695 C8H11O3+ -4.97
  155.1056 C9H15O2+ -6.86
  159.116 C12H15+ -5.3
  161.0954 C11H13O1+ -4.36
  161.1316 C12H17+ -5.56
  163.1109 C11H15O1+ -5.24
  165.0902 C10H13O2+ -4.92
  167.1058 C10H15O2+ -5.17
  173.1316 C13H17+ -5.18
  175.1116 C12H15O1+ -0.88
  175.1472 C13H19+ -5.41
  177.1265 C12H17O1+ -5.11
  179.1057 C11H15O2+ -5.38
  179.1417 C12H19O1+ -7.58
  181.1213 C11H17O2+ -5.61
  189.1628 C14H21+ -5.29
  193.1215 C12H17O2+ -4.23
  193.1577 C13H21O1+ -5.23
  197.1163 C11H17O3+ -4.7
  199.1472 C15H19+ -4.76
  217.1576 C15H21O1+ -5.11
  235.168 C15H23O2+ -5.41
  253.1785 C15H25O3+ -5.27
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  57.0341 1109563.875 34
  57.0705 1223620.5 37
  67.0542 3228283.25 101
  69.0335 1184380.875 36
  69.0699 3826823.25 120
  71.0491 1361835.5 42
  81.0699 4618014.5 145
  83.0491 3815214.75 120
  83.0855 6070190.5 191
  85.0284 1632783.5 50
  85.0648 2511895.0 78
  91.0542 1247837.875 38
  93.0699 5433846.0 171
  95.0491 3871567.5 122
  95.0855 10504610.0 332
  97.0648 2286240.0 71
  99.0441 1732836.125 54
  103.039 1636705.0 51
  105.0699 4126104.0 130
  107.0855 8621594.0 273
  109.0648 8160647.0 258
  109.1012 9036335.0 286
  111.0804 1663542.5 51
  113.0597 1412482.5 43
  119.0855 10473457.0 331
  121.0648 1007646.4375 31
  121.1012 17537866.0 556
  123.0804 4135216.75 130
  123.1168 8346038.5 264
  125.0597 8302124.0 262
  125.0961 1902938.25 59
  127.0754 1461339.375 45
  133.1012 12072017.0 382
  135.1168 9549429.0 302
  137.0961 8950247.0 283
  137.1325 1901014.125 59
  139.1118 1480569.125 46
  141.091 1144177.75 35
  145.1012 2892187.5 90
  147.1168 5698263.0 180
  149.0961 2409306.0 75
  149.1325 1532607.375 47
  151.1118 3128666.75 98
  151.1481 4226711.0 133
  153.091 1808839.0 56
  153.1274 1458180.5 45
  155.0703 8187447.5 259
  155.1067 2680786.5 84
  159.1168 1526483.125 47
  161.0961 4474387.5 141
  161.1325 8980773.0 284
  163.1118 7481014.5 236
  165.091 2267339.25 71
  167.1067 4575491.5 144
  173.1325 1590568.375 49
  175.1118 1797718.75 56
  175.1481 13713715.0 434
  177.1274 1247161.75 38
  179.1067 17137794.0 543
  179.1431 6094753.5 192
  181.1223 7894769.5 249
  189.1638 3956148.75 124
  193.1223 1229049.25 38
  193.1587 1893011.125 59
  197.1172 2739065.5 86
  199.1481 1508837.25 46
  217.1587 5007444.5 158
  235.1693 10330623.0 327
  253.1798 31459460.0 999
//