MassBank Record: AC000188



 Macrosporin; LC-ESI-ITFT; MS2; CE: 45; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000188
RECORD_TITLE: Macrosporin; LC-ESI-ITFT; MS2; CE: 45; 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$NAME: Macrosporin CH$NAME: 1,7-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C16H12O5 CH$EXACT_MASS: 284.06846 CH$SMILES: CC1=C(C=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)OC)O CH$IUPAC: InChI=1S/C16H12O5/c1-7-3-9-10(6-12(7)17)16(20)14-11(15(9)19)4-8(21-2)5-13(14)18/h3-6,17-18H,1-2H3 CH$LINK: INCHIKEY FKTPLNFTYJEAAB-UHFFFAOYSA-N CH$LINK: CAS 22225-67-8 CH$LINK: PUBCHEM CID:159926 CH$LINK: CHEMSPIDER 140602 CH$LINK: KNAPSACK C00034046 CH$LINK: COMPTOX DTXSID50176769
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45(NCE) AC$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 3.79 AC$CHROMATOGRAPHY: NAPS_RTI 1300 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 285.0745 MS$FOCUSED_ION: PRECURSOR_M/Z 285.0752 MS$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: splash10-000i-0190000000-8313e2852ac569336729 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 91.0544 C7H7+ 1.8 95.0492 C6H7O1+ 0.57 125.0594 C7H9O2+ -2.46 135.0438 C8H7O2+ -1.9 151.0384 C8H7O3+ -3.75 197.0589 C13H9O2+ -4.1 211.0745 C14H11O2+ -4.07 213.0536 C13H9O3+ -4.78 225.0536 C14H9O3+ -4.52 229.085 C14H13O3+ -4.02 239.0694 C15H11O3+ -3.64 242.0564 C14H10O4+ -3.94 253.0485 C15H9O4+ -4.06 257.0797 C15H13O4+ -4.4 267.0641 C16H11O4+ -4.04 270.0511 C15H10O5+ -4.31 285.0745 C16H13O5+ -4.36 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 91.0542 78333.6484375 31 95.0491 128375.609375 52 125.0597 99196.5625 40 135.0441 168823.765625 69 151.039 198278.28125 82 197.0597 154089.359375 63 211.0754 124232.890625 51 213.0546 176543.953125 73 225.0546 179760.859375 74 229.0859 86706.4375 35 239.0703 109848.2734375 45 242.0574 199327.671875 82 253.0495 383106.5 159 257.0808 364323.34375 152 267.0652 142433.0625 58 270.0523 293465.65625 122 285.0757 2380847.5 999 //

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