MassBank Record: AC000097



 Culmorin; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000097
RECORD_TITLE: Culmorin; LC-ESI-ITFT; MS2; CE: 30; 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, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE isolated standard

CH$NAME: Culmorin CH$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$LINK: KNAPSACK C00021971 CH$LINK: COMPTOX DTXSID10891805
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 3.53 AC$CHROMATOGRAPHY: NAPS_RTI 1147 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 177.1632 MS$FOCUSED_ION: PRECURSOR_M/Z 239.2 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-0092-2920000000-00dfc55249fa07909fed PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 81.0706 C6H9+ 8.78 85.0654 C5H9O1+ 7.08 89.06 C4H9O2+ 3.28 93.0703 C7H9+ 4.43 95.0858 C7H11+ 2.73 107.0859 C8H11+ 3.36 109.1015 C8H13+ 2.82 119.0853 C9H11+ -2.02 121.101 C9H13+ -1.59 123.1166 C9H15+ -1.98 133.1016 C10H13+ 3.07 135.1167 C10H15+ -1.07 137.1325 C10H17+ 0.03 147.1167 C11H15+ -0.98 149.1321 C11H17+ -2.66 161.1328 C12H17+ 1.89 163.1474 C12H19+ -4.58 177.1632 C13H21+ -3.39 203.1794 C15H23+ -0.26 221.1895 C15H25O1+ -2.32 239.2005 C15H27O2+ -0.32 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 75.5172 1802.6387939453125 45 81.0699 8933.935546875 230 81.6253 1920.9892578125 48 84.7028 1749.68359375 44 85.0648 2857.057373046875 73 85.2078 2045.1519775390625 52 89.0597 3614.544921875 92 93.0699 7931.04736328125 204 95.0855 16163.42578125 418 107.0855 13018.345703125 337 109.1012 12589.8603515625 325 119.0855 3279.1240234375 84 121.1012 15981.080078125 414 123.1168 4104.19677734375 105 133.1012 2653.6513671875 67 133.8586 1993.985595703125 50 135.1168 7873.88720703125 203 137.1325 2862.32373046875 73 147.1168 4664.5693359375 120 148.4439 1887.086181640625 48 149.1325 14333.9853515625 371 161.1325 3255.154296875 83 163.1481 22124.728515625 573 177.1638 38508.58984375 999 198.1842 21037.95703125 545 203.1795 9057.6279296875 234 221.19 31856.31640625 826 239.2006 2755.325927734375 70 //

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