MassBank Record: AC000282



 Walleminone; LC-ESI-ITFT; MS2; CE=40; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: PUBCHEM CID:15431312
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 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 3.46 AC$CHROMATOGRAPHY: NAPS_RTI 991 AC$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$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0ayj-3900000000-1f75668245054f871e48 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 55.055 57.0342 57.0705 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 //