MassBank Record: AC000109



 5-hydroxy culmorin; LC-ESI-ITFT; MS2; CE=40; R=17500; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000109
RECORD_TITLE: 5-hydroxy culmorin; LC-ESI-ITFT; MS2; CE=40; 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
PUBLICATION: Renaud, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
COMMENT: CONFIDENCE isolated standard

CH$NAME: 5-hydroxy culmorin CH$NAME: (1S,3R,3aS,4R,6R,8aR,9R)-Decahydro-1,5,5,8a-tetramethyl-1,4-methanoazulene-3,6,9-triol CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C15H24O2 CH$EXACT_MASS: 236.17764 CH$SMILES: CC1(C)[C@H](O)CC[C@]2(C)[C@H]3[C@H](O)C[C@]2(C)C(O)[C@@H]13 CH$IUPAC: 1S/C15H26O3/c1-13(2)9(17)5-6-14(3)10-8(16)7-15(14,4)12(18)11(10)13/h8-12,16-18H,5-7H2,1-4H3/t8-,9-,10+,11+,12?,14-,15-/m1/s1 CH$LINK INCHIKEY: XFKGEQRMYJCXFK-YTAGIEBCSA-N CH$LINK: CAS 139680-63-0 CH$LINK: CHEMSPIDER 58828268
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$CHROMATOGRAPHY: RETENTION_TIME 2.63 AC$CHROMATOGRAPHY: NAPS_RTI 539 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 175.1474 MS$FOCUSED_ION: PRECURSOR_M/Z 219.1738 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0ar0-2910000000-7af71fb19f48aa5839c1 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 67.0548 C5H7+ 8.41 69.0704 C5H9+ 7.41 71.0496 C4H7O1+ 6.39 79.0546 C6H7+ 4.6 81.0703 C6H9+ 5.08 83.0495 C5H7O1+ 4.26 83.0859 C6H11+ 4.33 85.0651 C5H9O1+ 3.55 91.0544 C7H7+ 1.8 93.07 C7H9+ 1.2 95.0857 C7H11+ 1.68 97.0649 C6H9O1+ 1.05 99.0805 C6H11O1+ 0.5 105.0699 C8H9+ 0.11 107.0855 C8H11+ -0.37 109.0647 C7H9O1+ -0.9 109.1011 C8H13+ -0.84 111.0803 C7H11O1+ -1.35 117.0697 C9H9+ -1.61 119.0853 C9H11+ -2.02 121.0647 C8H9O1+ -0.81 121.1009 C9H13+ -2.41 123.0802 C8H11O1+ -2.03 123.1165 C9H15+ -2.79 125.0958 C8H13O1+ -2.41 131.0851 C10H11+ -3.36 133.1007 C10H13+ -3.7 135.08 C9H11O1+ -3.33 135.1163 C10H15+ -4.03 137.0956 C9H13O1+ -3.66 137.132 C10H17+ -3.62 145.1006 C11H13+ -4.08 147.1162 C11H15+ -4.38 149.0955 C10H13O1+ -4.04 149.1318 C11H17+ -4.67 159.1162 C12H15+ -4.05 161.1318 C12H17+ -4.32 163.1108 C11H15O1+ -5.85 173.1318 C13H17+ -4.02 175.1474 C13H19+ -4.27 177.1275 C12H17O1+ 0.53 177.163 C13H21+ -4.52 191.1786 C14H23+ -4.46 201.1629 C15H21+ -4.47 219.1734 C15H23O1+ -4.39 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 67.0542 196249.09375 65 69.0699 426756.875 144 71.0491 103556.90625 34 79.0542 149705.40625 50 81.0699 540751.0 183 83.0491 136451.78125 45 83.0855 331876.59375 112 85.0648 238829.484375 80 91.0542 230426.765625 77 93.0699 735451.375 249 95.0855 1338638.25 455 97.0648 203005.953125 68 99.0804 131746.859375 43 105.0699 778643.0 264 107.0855 1896279.625 645 109.0648 204900.421875 68 109.1012 1166651.375 397 111.0804 401046.71875 135 117.0699 173322.65625 58 119.0855 1647369.75 561 121.0648 101225.828125 33 121.1012 1485102.125 505 123.0804 213919.3125 71 123.1168 388399.0 131 125.0961 220565.46875 74 131.0855 355463.78125 120 133.1012 1322030.0 450 135.0804 224142.65625 75 135.1168 740067.125 251 137.0961 141136.3125 47 137.1325 182093.0625 61 145.1012 1105527.875 376 147.1168 572332.875 194 149.0961 307784.03125 104 149.1325 145773.515625 48 159.1168 1472986.125 501 161.1325 946962.25 322 163.1118 302763.59375 102 173.1325 673476.375 228 175.1481 2931262.5 999 177.1274 138576.84375 46 177.1638 864182.9375 293 191.1795 192214.734375 64 201.1638 1521301.0 517 219.1744 2398878.75 817 //