MassBank Record: AC000803



 Redoxcitrinin; 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: AC000803
RECORD_TITLE: Redoxcitrinin; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M-H]-
DATE: 2017.07.07
AUTHORS: , Megan J. Kelman, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Penicillium verrucosum

CH$NAME: Redoxcitrinin CH$NAME: 2,4-Dihydroxy-3,5-dimethyl-6-[(2S)-3-oxo-2-butanyl]benzaldehyde CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C13H16O4 CH$EXACT_MASS: 236.10486 CH$SMILES: Cc1c(c(c(c(c1O)C)O)C=O)[C@H](C)C(=O)C CH$IUPAC: InChI=1S/C13H16O4/c1-6(9(4)15)11-7(2)12(16)8(3)13(17)10(11)5-14/h5-6,16-17H,1-4H3/t6-/m1/s1 CH$LINK: INCHIKEY CBUOBMSAFIYYEJ-ZCFIWIBFSA-N CH$LINK: CHEMSPIDER 27023177 CH$LINK: PUBCHEM CID:137628353
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$CHROMATOGRAPHY: RETENTION_TIME 3.31 AC$CHROMATOGRAPHY: NAPS_RTI 1025 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 235.0966 MS$FOCUSED_ION: PRECURSOR_M/Z 235.0981 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$SPLASH: splash10-000i-0290000000-7490fe61b1ba61e9cf11 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 165.0906 C10H13O2- -9.11 193.0858 C11H13O3- -6.29 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 151.0749 1559717.875 35 165.0921 9386438.0 217 193.087 4705577.5 108 207.1016 5366377.0 123 235.0966 42974400.0 999 //

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