MassBank Record: AC000532



 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: AC000532
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 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 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$FOCUSED_ION: BASE_PEAK 287.0543 MS$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$SPLASH: splash10-0f79-0094000000-a03dd60aa40c82d2e310 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 259.0229 C13H7O6- -7.29 268.036 C15H8O5- -6.36 269.0444 C15H9O5- -4.2 270.0529 C15H10O5- -1.69 271.0603 C15H11O5- -3.25 272.0312 C14H8O6- -5.2 273.0381 C14H9O6- -8.57 274.0468 C14H10O6- -5.35 283.0591 C16H11O5- -7.36 285.0391 C15H9O6- -4.7 286.0467 C15H10O6- -5.47 287.0543 C15H11O6- -6.24 298.0466 C16H10O6- -5.59 300.062 C16H12O6- -6.39 301.0697 C16H13O6- -6.79 313.07 C17H13O6- -5.57 316.0578 C16H12O7- -3.25 357.0608 C18H13O8- -2.14 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 259.0248 827293.375 120 268.0377 246323.890625 35 269.0455 426383.25 61 270.0534 326990.28125 46 271.0612 281218.25 40 272.0326 2404549.25 350 273.0404 247777.203125 35 274.0483 1158058.75 168 283.0612 1063624.375 154 285.0404 2901880.0 423 285.0721 235065.203125 33 286.0483 1722627.5 251 287.0561 6831346.0 999 298.0483 1805612.125 263 300.0639 2679954.5 391 301.0717 3445093.25 503 313.0717 2212749.5 322 316.0588 395086.40625 56 357.0616 301182.78125 43 375.0698 1517920.0 221 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)