MassBank Record: AC000098



 Culmorin; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000098
RECORD_TITLE: Culmorin; LC-ESI-ITFT; MS2; CE: 35; 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 35(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$FOCUSED_ION: BASE_PEAK 198.185 MS$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$SPLASH: splash10-05bb-2910000000-31e8534971f85696f51c PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 69.0703 C5H9+ 5.96 81.0704 C6H9+ 6.32 83.0863 C6H11+ 9.15 89.0602 C4H9O2+ 5.52 93.0702 C7H9+ 3.35 95.0857 C7H11+ 1.68 97.0649 C6H9O1+ 1.05 105.0697 C8H9+ -1.79 107.0858 C8H11+ 2.43 109.1012 C8H13+ 0.07 119.0853 C9H11+ -2.02 121.1009 C9H13+ -2.41 123.1165 C9H15+ -2.79 133.101 C10H13+ -1.44 135.1164 C10H15+ -3.29 137.132 C10H17+ -3.62 147.1165 C11H15+ -2.34 149.1324 C11H17+ -0.64 161.1319 C12H17+ -3.7 163.1478 C12H19+ -2.13 165.127 C11H17O1+ -2.46 177.1633 C13H21+ -2.82 203.1793 C15H23+ -0.75 221.1891 C15H25O1+ -4.13 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 51.6799 1834.18212890625 78 61.7134 1977.683349609375 84 69.0699 3748.50048828125 161 81.0699 7817.2958984375 337 81.4435 1777.9339599609375 75 83.0855 2851.905029296875 122 83.3228 2315.645751953125 99 89.0597 3864.020751953125 166 93.0699 3976.315673828125 171 95.0855 13086.416015625 565 97.0648 2623.694580078125 112 105.0699 2363.935546875 101 107.0855 17510.583984375 756 109.1012 10822.794921875 467 119.0855 3004.283447265625 128 121.1012 19545.3125 844 123.1168 4432.51611328125 190 133.1012 2457.29443359375 105 135.1168 4160.45556640625 178 137.1325 2295.33203125 98 147.1168 7885.39892578125 340 149.1325 9194.958984375 396 161.1325 3443.420654296875 147 163.1481 18706.6875 808 165.1274 3422.396728515625 147 177.1638 22861.76953125 988 190.7228 1740.208740234375 74 198.185 23114.798828125 999 203.1795 8780.734375 378 221.19 15997.1298828125 691 //

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