MassBank Record: AC000160



 Isomarticin; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000160
RECORD_TITLE: Isomarticin; LC-ESI-ITFT; MS2; CE: 10; 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: 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 10(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$FOCUSED_ION: BASE_PEAK 377.0852 MS$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$SPLASH: splash10-004i-0009000000-3dbc90a5a586587e8e77 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 245.0434 C13H9O5+ -4.24 285.075 C16H13O5+ -2.6 287.0537 C15H11O6+ -4.53 302.0773 C16H14O6+ -3.9 303.0852 C16H15O6+ -3.64 313.0694 C17H13O6+ -4.0 317.0642 C16H13O7+ -4.3 331.0798 C17H15O7+ -4.27 341.0643 C18H13O7+ -3.7 359.0747 C18H15O8+ -3.97 377.0852 C18H17O9+ -3.94 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 245.0444 100611.0234375 48 285.0757 108383.3515625 52 287.055 186971.3125 91 302.0785 176005.546875 86 303.0863 521654.3125 257 313.0707 158740.484375 77 317.0656 102485.25 49 331.0812 78256.4453125 37 341.0656 158169.078125 77 359.0761 514651.84375 253 377.0867 2020559.5 999 //

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