MassBank Record: AC000538



 Marticin; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000538
RECORD_TITLE: Marticin; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Justin B. Renaud, 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$NAME: Marticin CH$NAME: 2,6-Epoxy-2H-naphth(2,3-d)oxocin-4-carboxylic acid, 1,4,5,6,7,12-hexahydro-8,11-dihydroxy-10-methoxy-2-methyl-7,12-dioxo-, (2alpha,4alpha,6alpha)-(+)- CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C18H16O9 CH$EXACT_MASS: 376.07941 CH$SMILES: CC12CC3=C(C4=C(C(=O)C=C(C4=O)OC)C(=C3C(O1)CC(O2)C(=O)O)O)O CH$IUPAC: InChI=1S/C18H16O9/c1-18-5-6-11(8(26-18)4-10(27-18)17(23)24)16(22)12-7(19)3-9(25-2)15(21)13(12)14(6)20/h3,8,10,20,22H,4-5H2,1-2H3,(H,23,24) CH$LINK: INCHIKEY HNMWDXUKPJZOQD-UHFFFAOYSA-N CH$LINK: CAS 19196-45-3 CH$LINK: PUBCHEM CID:3084307 CH$LINK: CHEMSPIDER 2341395 CH$LINK: KNAPSACK C00023709
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 40(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$CHROMATOGRAPHY: RETENTION_TIME 3.28 AC$CHROMATOGRAPHY: NAPS_RTI 1005 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 313.072 MS$FOCUSED_ION: PRECURSOR_M/Z 377.0861 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$SPLASH: splash10-01w0-0093000000-305f2d1baa9c2f3b473a PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 211.0401 C13H7O3+ 5.37 227.0713 C14H11O3+ 4.54 229.0505 C13H9O4+ 4.24 243.0661 C14H11O4+ 3.78 245.0454 C13H9O5+ 3.93 253.0507 C15H9O4+ 4.63 255.0648 C15H11O4+ -1.49 257.046 C14H9O5+ 6.08 257.0807 C15H13O4+ -0.51 259.0622 C14H11O5+ 8.14 261.0764 C14H13O5+ 2.52 270.0542 C15H10O5+ 7.17 271.0614 C15H11O5+ 4.83 273.0756 C15H13O5+ -0.52 285.0773 C16H13O5+ 5.47 287.0563 C15H11O6+ 4.53 288.0642 C15H12O6+ 4.77 289.0713 C15H13O6+ 2.24 295.0627 C17H11O5+ 8.85 298.0482 C16H10O6+ 3.44 299.0557 C16H11O6+ 2.34 301.0356 C15H9O7+ 4.46 302.0802 C16H14O6+ 5.7 313.072 C17H13O6+ 4.31 315.0877 C17H15O6+ 4.43 316.0594 C16H12O7+ 5.26 317.0671 C16H13O7+ 4.85 331.0818 C17H15O7+ 1.77 341.0672 C18H13O7+ 4.8 359.0781 C18H15O8+ 5.5 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 94.2898 23024.185546875 31 123.96 24859.234375 34 211.039 25272.86328125 34 227.0703 29160.4296875 40 229.0495 37641.80078125 52 233.2947 23701.611328125 32 243.0652 108236.078125 152 245.0444 168568.15625 238 253.0495 168442.265625 238 255.0652 27696.583984375 38 257.0444 43315.26171875 60 257.0808 27279.6796875 37 259.0601 303567.75 430 261.0757 112884.40625 159 270.0523 37248.81640625 51 271.0601 678706.5 963 273.0757 25999.40625 35 285.0757 330736.8125 469 287.055 475317.5625 674 288.0628 137509.0625 194 289.0707 212888.609375 301 295.0601 54385.3984375 76 298.0472 108191.4921875 152 299.055 223344.96875 316 301.0343 40260.640625 56 301.5258 25509.76953125 35 302.0785 329466.75 467 313.0707 703680.6875 999 315.0863 29737.322265625 41 316.0577 52165.9609375 73 317.0656 48830.2734375 68 331.0812 56908.32421875 79 341.0656 143786.71875 203 359.0761 32593.732421875 45 //

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