MassBank Record: AC000534



 Marticin; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000534
RECORD_TITLE: Marticin; LC-ESI-ITFT; MS2; CE: 55; 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 NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55(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$FOCUSED_ION: BASE_PEAK 285.0387 MS$FOCUSED_ION: PRECURSOR_M/Z 375.0727 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$SPLASH: splash10-00dr-0090000000-63b9a4e9215634aed455 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 227.0336 C13H7O4- -6.03 231.0287 C12H7O5- -5.1 240.0407 C14H8O4- -8.72 241.0497 C14H9O4- -3.82 242.0204 C13H6O5- -6.83 243.0283 C13H7O5- -6.49 244.036 C13H8O5- -6.98 255.0281 C14H7O5- -6.97 257.0445 C14H9O5- -4.01 259.0229 C13H7O6- -7.29 268.0356 C15H8O5- -7.85 269.0435 C15H9O5- -7.55 270.015 C14H6O6- -7.27 270.052 C15H10O5- -5.02 271.0232 C14H7O6- -5.86 272.0311 C14H8O6- -5.57 273.0384 C14H9O6- -7.47 285.0387 C15H9O6- -6.1 286.0461 C15H10O6- -7.57 297.0388 C16H9O6- -5.52 298.0458 C16H10O6- -8.27 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 227.035 319571.75 51 231.0299 328495.125 53 240.0428 406296.28125 66 241.0506 361118.90625 58 242.0221 380892.78125 61 243.0299 1862071.875 306 244.0377 967743.125 158 255.0299 564965.0 92 257.0455 660898.4375 108 259.0248 1158228.25 190 268.0377 603765.1875 98 269.0455 1642356.875 269 270.017 580880.25 94 270.0534 515273.40625 83 271.0248 2842410.0 467 272.0326 5232002.5 862 273.0404 547449.1875 89 285.0404 6062396.0 999 286.0483 997176.0625 163 297.0404 468347.25 76 298.0483 799352.125 130 //

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