MassBank Record: AC000161



 Isomarticin; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000161
RECORD_TITLE: Isomarticin; LC-ESI-ITFT; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE) AC$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: splash10-1170-0039000000-77e8c73c3295f3178f01 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 245.0434 C13H9O5+ -4.24 253.0479 C15H9O4+ -6.43 271.0588 C15H11O5+ -4.76 285.0745 C16H13O5+ -4.36 287.0538 C15H11O6+ -4.18 289.0696 C15H13O6+ -3.64 299.0539 C16H11O6+ -3.68 302.0772 C16H14O6+ -4.23 303.0851 C16H15O6+ -3.97 313.0692 C17H13O6+ -4.64 315.0849 C17H15O6+ -4.46 317.0641 C16H13O7+ -4.61 331.0797 C17H15O7+ -4.57 341.0641 C18H13O7+ -4.29 359.0745 C18H15O8+ -4.52 377.0851 C18H17O9+ -4.21 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 245.0444 399611.59375 492 253.0495 46770.91796875 56 271.0601 263749.625 324 285.0757 433434.21875 534 287.055 536339.3125 661 289.0707 70867.7265625 86 299.055 145618.1875 178 302.0785 573957.75 707 303.0863 683628.0 843 313.0707 809765.0 999 315.0863 274680.21875 338 317.0656 433564.96875 534 331.0812 126910.484375 155 341.0656 593635.75 732 359.0761 797863.5625 984 377.0867 779417.25 961 //

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