MassBank Record: AC000537



 Marticin; 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: AC000537
RECORD_TITLE: Marticin; LC-ESI-ITFT; MS2; CE: 30; 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.28 AC$CHROMATOGRAPHY: NAPS_RTI 1005 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 313.0719 MS$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$SPLASH: splash10-08gr-0059000000-c775fba7336f05ca272f PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 245.045 C13H9O5+ 2.29 253.0511 C15H9O4+ 6.21 259.0613 C14H11O5+ 4.67 261.0772 C14H13O5+ 5.58 271.0611 C15H11O5+ 3.73 285.0768 C16H13O5+ 3.71 287.0561 C15H11O6+ 3.83 288.0638 C15H12O6+ 3.38 289.0717 C15H13O6+ 3.63 295.0618 C17H11O5+ 5.8 299.0552 C16H11O6+ 0.67 302.0791 C16H14O6+ 2.06 303.0881 C16H15O6+ 5.93 313.0719 C17H13O6+ 3.99 315.0882 C17H15O6+ 6.02 317.0671 C16H13O7+ 4.85 331.0825 C17H15O7+ 3.88 335.0775 C16H15O8+ 4.11 341.067 C18H13O7+ 4.22 359.0772 C18H15O8+ 3.0 377.088 C18H17O9+ 3.48 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 245.0444 206961.25 211 253.0495 93429.140625 94 259.0601 154124.8125 157 261.0757 47796.984375 48 271.0601 476507.28125 488 285.0757 308933.40625 316 287.055 359447.1875 368 288.0628 42459.71484375 42 289.0707 171680.265625 175 295.0601 46426.36328125 46 299.055 167486.515625 171 302.0785 359935.84375 368 303.0863 35970.6640625 35 313.0707 973521.375 999 315.0863 119141.1328125 121 317.0656 247133.9375 252 331.0812 503203.5625 515 335.0761 48741.6875 49 341.0656 423961.71875 434 359.0761 526248.3125 539 377.0867 229361.875 234 //

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