MassBank Record: AC000162



 Isomarticin; 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: AC000162
RECORD_TITLE: Isomarticin; 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$NAME: Isomarticin CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C18H16O9 CH$EXACT_MASS: 376.07941 CH$SMILES: CC12CC3=C(C4=C(C(=O)C=C(C4=O)OC)C(=C3C(O1)C[C@@H](O2)C(=O)O)O)O CH$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)/t8?,10-,18?/m1/s1 CH$LINK: INCHIKEY HNMWDXUKPJZOQD-XPBDJYBLSA-N CH$LINK: CAS 19196-46-4 CH$LINK: COMPTOX DTXSID20891811 CH$LINK: CHEMSPIDER 2341396 CH$LINK: PUBCHEM CID:3084308
AC$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 3.18 AC$CHROMATOGRAPHY: NAPS_RTI 952 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 313.0692 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: splash10-02ga-0097000000-5b578e86b3b9dfbfb2ed PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 243.0643 C14H11O4+ -3.62 245.0434 C13H9O5+ -4.24 253.0485 C15H9O4+ -4.06 259.0591 C14H11O5+ -3.82 260.067 C14H12O5+ -3.52 261.0747 C14H13O5+ -3.99 271.0589 C15H11O5+ -4.39 285.0745 C16H13O5+ -4.36 287.0538 C15H11O6+ -4.18 289.0698 C15H13O6+ -2.95 295.0589 C17H11O5+ -4.03 299.0538 C16H11O6+ -4.01 302.0771 C16H14O6+ -4.56 303.0849 C16H15O6+ -4.63 313.0692 C17H13O6+ -4.64 315.0849 C17H15O6+ -4.46 317.0643 C16H13O7+ -3.98 323.0534 C18H11O6+ -4.95 331.0801 C17H15O7+ -3.36 341.0642 C18H13O7+ -3.99 359.0746 C18H15O8+ -4.24 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 243.0652 85969.96875 57 245.0444 542198.4375 369 253.0495 222587.125 150 259.0601 230398.71875 156 260.0679 58485.38671875 38 261.0757 59888.2734375 39 271.0601 1111962.625 758 285.0757 673438.6875 458 287.055 863045.375 588 289.0707 98504.6875 66 295.0601 91599.6484375 61 299.055 345668.8125 235 302.0785 620238.875 422 303.0863 120070.484375 80 313.0707 1464687.5 999 315.0863 288456.21875 195 317.0656 532210.875 362 323.055 63565.78125 42 331.0812 78515.4921875 52 341.0656 539877.75 367 359.0761 156798.546875 106 //

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