MassBank Record: AC000434



 Citrinin; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000434
RECORD_TITLE: Citrinin; LC-ESI-ITFT; MS2; CE: 55; 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

CH$NAME: Citrinin CH$NAME: Antimycin CH$NAME: (3R,4S)-6-hydroxy-3,4,5-trimethyl-8-oxo-3,4-dihydroisochromene-7-carboxylic acid CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C13H14O5 CH$EXACT_MASS: 250.08411 CH$SMILES: C[C@@H]1[C@H](OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C CH$IUPAC: InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,14H,1-3H3,(H,16,17)/t5-,7-/m1/s1 CH$LINK: INCHIKEY CBGDIJWINPWWJW-IYSWYEEDSA-N CH$LINK: CAS 518-75-2 CH$LINK: PUBCHEM CID:54680783 CH$LINK: CHEMSPIDER 10222475 CH$LINK: KNAPSACK C00029979
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE) AC$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 2.32 AC$CHROMATOGRAPHY: NAPS_RTI 513 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 233.0818 MS$FOCUSED_ION: PRECURSOR_M/Z 251.0908 MS$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: splash10-001i-0290000000-e4d6c64ac264d669e1b8 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 91.0551 C7H7+ 9.49 119.0864 C9H11+ 7.22 131.0863 C10H11+ 5.8 135.0813 C9H11O1+ 6.29 147.0811 C10H11O1+ 4.42 191.0711 C11H11O3+ 4.34 195.0295 C9H7O5+ 3.66 203.035 C11H7O4+ 5.54 205.0867 C12H13O3+ 3.79 209.0822 C11H13O4+ 6.54 215.0717 C13H11O3+ 6.65 218.0579 C12H10O4+ 2.5 233.0818 C13H13O4+ 4.15 251.0928 C13H15O5+ 5.6 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 91.0542 1354362.125 64 95.0865 1200687.375 56 107.0503 1093771.25 51 119.0855 2450668.5 116 131.0855 1181678.0 55 135.0804 673414.125 31 147.0804 2846454.25 135 191.0703 2618007.5 124 195.0288 1142389.625 53 203.0339 2581689.0 123 205.0859 7483134.5 358 209.0808 2135725.25 101 215.0703 2482085.75 118 218.0574 1745197.5 82 233.0808 20791006.0 999 251.0914 4837354.5 231 //

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