MassBank Record: AC000105



 5-hydroxy culmorin; LC-ESI-ITFT; MS2; CE=10; R=17500; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000105
RECORD_TITLE: 5-hydroxy culmorin; LC-ESI-ITFT; MS2; CE=10; 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 10 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$FOCUSED_ION: BASE_PEAK 219.1732 MS$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: splash10-014i-0790000000-613eedd72ea055fca5cd PK$ANNOTATION: m/z tentative_formula mass error(ppm) 95.0856 C7H11+ 0.63 107.0854 C8H11+ -1.31 109.101 C8H13+ -1.76 119.0851 C9H11+ -3.69 121.1008 C9H13+ -3.24 133.1006 C10H13+ -4.45 135.1162 C10H15+ -4.77 145.1005 C11H13+ -4.77 147.1161 C11H15+ -5.06 159.116 C12H15+ -5.3 161.1316 C12H17+ -5.56 173.1316 C13H17+ -5.18 175.1472 C13H19+ -5.41 177.1628 C13H21+ -5.64 191.1784 C14H23+ -5.5 201.1628 C15H21+ -4.97 219.1732 C15H23O1+ -5.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 95.0855 999133.875 63 107.0855 1225080.375 78 109.1012 1088357.5 69 119.0855 806301.4375 51 121.1012 895431.25 57 133.1012 691205.3125 43 135.1168 674046.3125 42 145.1012 889047.8125 56 147.1168 496112.03125 31 159.1168 1200359.75 76 161.1325 1175059.25 75 173.1325 559849.6875 35 175.1481 4764823.5 307 177.1638 2027348.0 130 191.1795 522685.21875 32 201.1638 3747045.5 241 219.1744 15423429.0 999 //