MassBank Record: AC000533



 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: AC000533
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 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 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$FOCUSED_ION: BASE_PEAK 285.0388 MS$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$SPLASH: splash10-0079-0090000000-1c6394a748d509ae6dd7 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 243.0282 C13H7O5- -6.9 255.0284 C14H7O5- -5.8 259.0232 C13H7O6- -6.13 268.0356 C15H8O5- -7.85 269.0439 C15H9O5- -6.06 270.0513 C15H10O5- -7.61 271.0239 C14H7O6- -3.28 272.0311 C14H8O6- -5.57 273.0388 C14H9O6- -6.01 274.047 C14H10O6- -4.62 283.0592 C16H11O5- -7.0 285.0388 C15H9O6- -5.75 286.0468 C15H10O6- -5.13 287.0544 C15H11O6- -5.89 298.0463 C16H10O6- -6.6 300.0624 C16H12O6- -5.06 301.0698 C16H13O6- -6.46 313.0687 C17H13O6- -9.72 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 243.0299 657497.3125 106 255.0299 276488.34375 44 259.0248 1953762.0 318 268.0377 783149.0625 127 269.0455 1025064.0625 166 270.0534 697958.8125 113 271.0248 1132525.375 184 272.0326 6093338.0 995 273.0404 690734.0625 112 274.0483 408758.40625 65 283.0612 1153536.0 187 285.0404 6112323.5 999 286.0483 2305691.25 376 287.0561 3715877.25 606 298.0483 3082273.0 503 300.0639 959791.5 156 301.0717 901708.625 146 313.0717 560403.25 90 //