MassBank Record: AC000108



 5-hydroxy culmorin; LC-ESI-ITFT; MS2; CE=35; R=17500; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000108
RECORD_TITLE: 5-hydroxy culmorin; LC-ESI-ITFT; MS2; CE=35; 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 35 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$FOCUSED_ION: BASE_PEAK 219.1734 MS$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: splash10-0690-1920000000-d9dac135e104c81997ec PK$ANNOTATION: m/z tentative_formula mass error(ppm) 69.0704 C5H9+ 7.41 81.0702 C6H9+ 3.85 83.0494 C5H7O1+ 3.06 83.0859 C6H11+ 4.33 85.065 C5H9O1+ 2.37 91.0544 C7H7+ 1.8 93.07 C7H9+ 1.2 95.0856 C7H11+ 0.63 97.0649 C6H9O1+ 1.05 105.0698 C8H9+ -0.84 107.0855 C8H11+ -0.37 109.0647 C7H9O1+ -0.9 109.1011 C8H13+ -0.84 111.0803 C7H11O1+ -1.35 119.0852 C9H11+ -2.86 121.1009 C9H13+ -2.41 123.0802 C8H11O1+ -2.03 123.1165 C9H15+ -2.79 125.0958 C8H13O1+ -2.41 131.0851 C10H11+ -3.36 133.1006 C10H13+ -4.45 135.0801 C9H11O1+ -2.59 135.1163 C10H15+ -4.03 137.0954 C9H13O1+ -5.12 137.1319 C10H17+ -4.35 145.1006 C11H13+ -4.08 147.1162 C11H15+ -4.38 149.0955 C10H13O1+ -4.04 149.1319 C11H17+ -4.0 159.1161 C12H15+ -4.68 161.1317 C12H17+ -4.94 163.111 C11H15O1+ -4.62 173.1317 C13H17+ -4.6 175.1474 C13H19+ -4.27 177.1276 C12H17O1+ 1.1 177.163 C13H21+ -4.52 191.1785 C14H23+ -4.98 201.1629 C15H21+ -4.47 219.1734 C15H23O1+ -4.39 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 69.0699 241954.484375 72 81.0699 309624.28125 93 83.0491 113637.8828125 33 83.0855 223150.890625 66 85.0648 166243.234375 49 91.0542 110798.5078125 32 93.0699 481680.4375 145 95.0855 907862.125 275 97.0648 159078.578125 47 105.0699 475490.46875 143 107.0855 1274295.25 386 109.0648 135722.828125 40 109.1012 940745.3125 284 111.0804 262227.71875 78 119.0855 903238.5625 273 121.1012 942159.75 285 123.0804 142212.578125 42 123.1168 288235.1875 86 125.0961 189642.359375 56 131.0855 198349.765625 59 133.1012 812317.5625 245 135.0804 161965.625 48 135.1168 611102.9375 184 137.0961 121406.4609375 35 137.1325 186568.4375 55 145.1012 909927.875 275 147.1168 475049.125 143 149.0961 246577.6875 73 149.1325 127812.8046875 37 159.1168 1085211.5 328 161.1325 804545.9375 243 163.1118 238716.34375 71 173.1325 482305.75 145 175.1481 2549528.25 774 177.1274 112101.765625 33 177.1638 863584.3125 261 191.1795 234742.546875 70 201.1638 1644283.5 498 219.1744 3289352.5 999 //