MassBank Record: AC000536



 Marticin; 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: AC000536
RECORD_TITLE: Marticin; LC-ESI-ITFT; MS2; CE: 20; 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 20(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$FOCUSED_ION: BASE_PEAK 377.0883 MS$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$SPLASH: splash10-004i-0019000000-bf8f2a7f7b2d917fb55d PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 245.0452 C13H9O5+ 3.11 271.0603 C15H11O5+ 0.77 285.0769 C16H13O5+ 4.06 287.056 C15H11O6+ 3.48 289.0721 C15H13O6+ 5.01 299.057 C16H11O6+ 6.69 302.0797 C16H14O6+ 4.05 303.0875 C16H15O6+ 3.95 313.0719 C17H13O6+ 3.99 315.0871 C17H15O6+ 2.53 317.0669 C16H13O7+ 4.22 331.0823 C17H15O7+ 3.28 341.0668 C18H13O7+ 3.63 359.0776 C18H15O8+ 4.11 377.0883 C18H17O9+ 4.28 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 245.0444 182550.953125 89 271.0601 175094.421875 85 285.0757 238103.5625 117 287.055 263463.40625 129 289.0707 65726.1796875 31 299.055 69340.5703125 33 302.0785 308001.71875 151 303.0863 260750.015625 128 313.0707 477520.3125 235 315.0863 116432.71875 56 317.0656 229712.09375 112 331.0812 466378.15625 230 341.0656 372777.6875 183 359.0761 918770.6875 454 377.0867 2017407.375 999 //

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