MassBank Record: AC000100



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

ACCESSION: AC000100
RECORD_TITLE: 5-hydroxy culmorin; LC-ESI-ITFT; MS2; CE=10; 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
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$FOCUSED_ION: BASE_PEAK 237.184 MS$FOCUSED_ION: PRECURSOR_M/Z 237.1844 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-00kr-0590000000-5062eee055a8889196f5 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 95.0857 C7H11+ 1.68 107.0856 C8H11+ 0.56 109.1008 C8H13+ -3.59 119.0854 C9H11+ -1.18 121.101 C9H13+ -1.59 123.1168 C9H15+ -0.36 135.1164 C10H15+ -3.29 137.0957 C9H13O1+ -2.93 145.101 C11H13+ -1.32 147.1165 C11H15+ -2.34 159.1163 C12H15+ -3.42 161.1317 C12H17+ -4.94 163.1108 C11H15O1+ -5.85 175.1477 C13H19+ -2.56 177.1629 C13H21+ -5.08 191.1786 C14H23+ -4.46 201.1632 C15H21+ -2.98 219.1736 C15H23O1+ -3.48 237.184 C15H25O2+ -3.9 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 95.0855 28292.59765625 129 107.0855 15282.1904296875 69 109.1012 16377.6669921875 74 119.0855 14012.595703125 63 121.1012 12300.8818359375 55 123.1168 9402.001953125 42 135.1168 11897.193359375 53 137.0961 35031.01953125 160 145.1012 18230.4453125 82 147.1168 8567.3994140625 38 159.1168 21183.4765625 96 161.1325 12895.556640625 58 163.1118 8580.5458984375 38 175.1481 53777.25 246 177.1638 25197.1640625 114 191.1795 20033.375 91 201.1638 89003.203125 408 219.1744 145944.421875 670 237.1849 217434.75 999 //