ACCESSION: MSBNK-AAFC-AC000282
RECORD_TITLE: Walleminone; LC-ESI-ITFT; MS2; CE: 40; 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 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$FOCUSED_ION: BASE_PEAK 121.1009
MS$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$SPLASH: splash10-0ayj-3900000000-26a03991589339efdce3
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0548 C5H7+ 8.41
  69.034 C4H5O1+ 7.33
  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
  91.0544 C7H7+ 1.8
  93.0701 C7H9+ 2.28
  95.0493 C6H7O1+ 1.62
  95.0857 C7H11+ 1.68
  97.0649 C6H9O1+ 1.05
  99.0441 C5H7O2+ 0.44
  99.0804 C6H11O1+ -0.5
  103.0389 C4H7O3+ -0.64
  105.0699 C8H9+ 0.11
  107.0855 C8H11+ -0.37
  109.0648 C7H9O1+ 0.02
  109.1011 C8H13+ -0.84
  111.0804 C7H11O1+ -0.45
  113.0596 C6H9O2+ -0.96
  119.0853 C9H11+ -2.02
  121.0649 C8H9O1+ 0.84
  121.1009 C9H13+ -2.41
  123.0802 C8H11O1+ -2.03
  123.1165 C9H15+ -2.79
  125.0594 C7H9O2+ -2.46
  125.0957 C8H13O1+ -3.21
  127.075 C7H11O2+ -2.83
  133.1007 C10H13+ -3.7
  135.0803 C9H11O1+ -1.11
  135.1163 C10H15+ -4.03
  137.0956 C9H13O1+ -3.66
  137.1319 C10H17+ -4.35
  139.1111 C9H15O1+ -4.7
  143.0849 C11H11+ -4.47
  145.1006 C11H13+ -4.08
  147.0798 C10H11O1+ -4.42
  147.1162 C11H15+ -4.38
  149.0956 C10H13O1+ -3.37
  149.1316 C11H17+ -6.01
  151.1112 C10H15O1+ -3.67
  151.1476 C11H19+ -3.63
  153.0903 C9H13O2+ -4.65
  153.1268 C10H17O1+ -3.96
  155.0697 C8H11O3+ -3.68
  155.1059 C9H15O2+ -4.93
  157.1003 C12H13+ -5.68
  159.1163 C12H15+ -3.42
  161.0954 C11H13O1+ -4.36
  161.1317 C12H17+ -4.94
  163.111 C11H15O1+ -4.62
  165.09 C10H13O2+ -6.13
  167.1059 C10H15O2+ -4.57
  173.1316 C13H17+ -5.18
  175.1118 C12H15O1+ 0.26
  175.1474 C13H19+ -4.27
  177.1272 C12H17O1+ -1.16
  179.1059 C11H15O2+ -4.27
  179.142 C12H19O1+ -5.91
  180.1138 C11H16O2+ -3.83
  181.1215 C11H17O2+ -4.51
  189.1629 C14H21+ -4.76
  193.1216 C12H17O2+ -3.71
  193.1581 C13H21O1+ -3.16
  199.148 C15H19+ -0.74
  217.1578 C15H21O1+ -4.19
  235.1683 C15H23O2+ -4.13
  253.1787 C15H25O3+ -4.48
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  55.055 355297.625 36
  57.0342 869025.1875 90
  57.0705 850234.3125 88
  67.0542 2124557.75 222
  69.0335 667919.3125 69
  69.0699 2306915.0 241
  71.0491 836543.125 87
  79.0542 795802.5625 82
  81.0699 3193060.25 335
  83.0491 1766612.625 185
  83.0855 2399405.0 251
  85.0284 841056.5 87
  85.0648 1285904.625 134
  91.0542 985340.625 102
  93.0699 3651502.5 383
  95.0491 2022549.875 211
  95.0855 5762324.5 605
  97.0648 1506709.375 157
  99.0441 680008.75 70
  99.0804 335358.15625 34
  103.039 366056.0625 37
  105.0699 2885158.0 302
  107.0855 5610771.5 589
  109.0648 3357834.5 352
  109.1012 4684173.0 492
  111.0804 786357.75 81
  113.0597 833041.4375 86
  119.0855 6944832.5 730
  121.0648 521813.9375 53
  121.1012 9495905.0 999
  123.0804 1870925.875 196
  123.1168 3059204.25 321
  125.0597 3101666.5 325
  125.0961 994430.25 103
  127.0754 386523.34375 39
  133.1012 6729806.5 707
  135.0804 357442.375 36
  135.1168 4488645.5 471
  137.0961 2738910.25 287
  137.1325 650167.5 67
  139.1118 467723.84375 48
  143.0855 346263.5625 35
  145.1012 1293242.0 135
  147.0804 391550.75 40
  147.1168 2488398.0 261
  149.0961 759401.6875 78
  149.1325 394902.0 40
  151.1118 978796.375 102
  151.1481 849692.875 88
  153.091 314652.15625 32
  153.1274 460899.28125 47
  155.0703 1605246.375 168
  155.1067 662090.125 68
  157.1012 337026.5 34
  159.1168 598828.5625 62
  161.0961 1552477.0 162
  161.1325 3362332.0 353
  163.1118 2421815.75 254
  165.091 520439.0625 53
  167.1067 1036117.8125 108
  173.1325 548320.9375 56
  175.1118 509249.6875 52
  175.1481 4100912.5 430
  177.1274 313496.0625 32
  179.1067 3631623.0 381
  179.1431 991419.625 103
  180.1145 329474.96875 33
  181.1223 1459993.5 152
  189.1638 905903.25 94
  193.1223 330322.96875 33
  193.1587 390866.4375 40
  199.1481 350114.65625 35
  217.1587 923224.0 96
  235.1693 1211599.625 126
  253.1798 2394424.75 251
//