MassBank Record: AC000096



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

ACCESSION: AC000096
RECORD_TITLE: Culmorin; LC-ESI-ITFT; MS2; CE=20; 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$NAME: Culmorin CH$NAME: InChI=1S/C15H26O2/c1-13(2)6-5-7-14(3)10-9(16)8-15(14,4)12(17)11(10)13/h9-12,16-17H,5-8H2,1-4H3 CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C15H26O2 CH$EXACT_MASS: 238.1933 CH$SMILES: C[C@@]12CCCC([C@H]3[C@@H]1[C@@H](C[C@@]2(C3O)C)O)(C)C CH$IUPAC: InChI=1S/C15H26O2/c1-13(2)6-5-7-14(3)10-9(16)8-15(14,4)12(17)11(10)13/h9-12,16-17H,5-8H2,1-4H3/t9-,10+,11+,12?,14-,15-/m1/s1 CH$LINK INCHIKEY: VWMGBHVRRNKOAE-PDMNRUCYSA-N CH$LINK: CAS 18374-83-9 CH$LINK: PUBCHEM CID:115285 CH$LINK: CHEMSPIDER 327532 CH$LINK: KNAPSACK C00021971
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$CHROMATOGRAPHY: RETENTION_TIME 3.55 AC$CHROMATOGRAPHY: NAPS_RTI 1040 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 221.1892 MS$FOCUSED_ION: PRECURSOR_M/Z 239.2 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-00di-1890000000-0e8bb7d36b3ec19af745 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 81.0703 C6H9+ 5.08 89.0599 C4H9O2+ 2.16 95.0857 C7H11+ 1.68 107.0859 C8H11+ 3.36 109.1013 C8H13+ 0.99 121.1012 C9H13+ 0.07 123.1165 C9H15+ -2.79 133.0857 149.1318 C11H17+ -4.67 163.1473 C12H19+ -5.2 177.1632 C13H21+ -3.39 198.1847 203.1788 C15H23+ -3.21 221.1892 C15H25O1+ -3.68 239.1992 C15H27O2+ -5.75 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 81.0699 3181.936767578125 35 89.0597 8999.107421875 103 95.0855 8701.9970703125 100 107.0855 3518.152099609375 39 109.1012 4166.85400390625 47 121.1012 3191.97021484375 36 123.1168 3667.314453125 41 133.0857 2847.57421875 32 149.1325 8668.4208984375 99 163.1481 30107.716796875 348 177.1638 35454.05859375 410 198.1847 19289.328125 223 203.1795 18319.48046875 211 221.19 86070.1796875 999 239.2006 18112.521484375 209 //