MassBank Record: AC000106



 5-hydroxy culmorin; LC-ESI-ITFT; MS2; CE=20; R=17500; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000106
RECORD_TITLE: 5-hydroxy culmorin; LC-ESI-ITFT; MS2; CE=20; 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 20 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-0890000000-e66f032f265dee271a62 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 95.0856 C7H11+ 0.63 107.0854 C8H11+ -1.31 109.101 C8H13+ -1.76 119.0851 C9H11+ -3.69 121.1008 C9H13+ -3.24 133.1005 C10H13+ -5.2 135.1162 C10H15+ -4.77 145.1006 C11H13+ -4.08 147.1161 C11H15+ -5.06 159.116 C12H15+ -5.3 161.1316 C12H17+ -5.56 173.1316 C13H17+ -5.18 175.1472 C13H19+ -5.41 177.1628 C13H21+ -5.64 191.1785 C14H23+ -4.98 201.1627 C15H21+ -5.47 219.1732 C15H23O1+ -5.3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 95.0855 1032519.4375 69 107.0855 1191879.0 79 109.1012 1045976.875 70 119.0855 823258.1875 54 121.1012 817776.5625 54 133.1012 687493.4375 45 135.1168 619693.9375 41 145.1012 819443.75 54 147.1168 547049.9375 36 159.1168 1196179.5 80 161.1325 1161440.375 77 173.1325 566594.5625 37 175.1481 4688467.0 317 177.1638 2096588.875 141 191.1795 566882.25 37 201.1638 3549079.0 240 219.1744 14719953.0 999 //