MassBank Record: AC000095



 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: AC000095
RECORD_TITLE: 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, 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 10(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$FOCUSED_ION: BASE_PEAK 221.189 MS$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$SPLASH: splash10-00di-0980000000-5c50ced6acc78b4abf72 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 81.0701 C6H9+ 2.62 95.0857 C7H11+ 1.68 107.0854 C8H11+ -1.31 121.1011 C9H13+ -0.76 133.101 C10H13+ -1.44 137.132 C10H17+ -3.62 147.1165 C11H15+ -2.34 149.132 C11H17+ -3.33 161.1311 C12H17+ -8.66 163.1473 C12H19+ -5.2 177.1631 C13H21+ -3.95 203.1787 C15H23+ -3.7 221.189 C15H25O1+ -4.58 239.1996 C15H27O2+ -4.08 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 81.0699 3353.638916015625 37 95.0855 9114.361328125 103 107.0855 8753.0361328125 99 121.1012 8031.64697265625 91 133.1012 3750.649658203125 42 137.1325 3399.5634765625 38 147.1168 4505.31396484375 50 149.1325 12053.4267578125 137 161.1325 7849.00830078125 89 163.1481 32389.666015625 371 177.1638 31976.314453125 366 198.1839 20772.541015625 237 203.1795 24687.927734375 282 221.19 86988.046875 999 239.2006 18336.408203125 209 //

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