MassBank Record: AC000429



 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: AC000429
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE) AC$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 175.0379 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: splash10-004i-0920000000-272f80db680830b72071 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 203.0695 C12H11O3- -9.17 231.0644 C13H11O4- -8.1 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 68.9963 268285.9375 64 77.0376 185071.25 44 79.0169 232645.328125 56 105.0325 724707.25 177 105.0689 230606.6875 55 120.0559 288811.90625 69 131.048 139157.765625 33 133.0638 177858.375 42 133.1001 288509.8125 69 135.043 271972.0625 65 135.0793 1234866.0 302 137.095 245265.546875 59 145.0638 137435.21875 32 146.0721 155569.59375 37 148.0509 325259.0 78 149.0589 187174.421875 45 159.0792 261809.796875 63 161.0588 220646.484375 53 161.095 1701440.25 417 162.0665 228434.890625 55 175.0379 4068113.75 999 175.0741 153952.0 36 177.09 3715915.5 912 187.0744 226665.671875 54 189.0536 545638.5625 133 190.0614 223140.046875 53 203.0714 171092.25 41 205.085 2937062.25 720 231.0663 435005.5625 105 //

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