MassBank Record: AC000427



 Citrinin; 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: AC000427
RECORD_TITLE: Citrinin; 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

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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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 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 205.085 MS$FOCUSED_ION: PRECURSOR_M/Z 249.0774 MS$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: splash10-0a4j-0190000000-300a72aeddb48ef381be PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 205.0489 C11H9O4- -8.39 231.0646 C13H11O4- -7.24 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 161.0951 2373886.5 82 177.09 4570607.5 159 205.0506 1821622.875 63 205.085 28390956.0 999 231.0663 3323094.0 116 249.0751 21687864.0 762 //

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