MassBank Record: AC000804



 Redoxcitrinin; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000804
RECORD_TITLE: Redoxcitrinin; LC-ESI-ITFT; MS2; CE: 40; 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 40(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$FOCUSED_ION: BASE_PEAK 165.0906 MS$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$SPLASH: splash10-014r-0960000000-5c45fd0783275cabc8c1 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 165.0906 C10H13O2- -9.11 191.07 C11H11O3- -7.13 193.0858 C11H13O3- -6.29 217.0859 C13H13O3- -5.13 233.0809 C13H13O4- -4.39 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 109.0642 1213197.375 56 149.0957 950854.375 43 151.0749 2853156.75 133 165.0921 21268206.0 999 191.0714 1694413.625 78 191.1065 1303420.25 60 193.087 6445858.5 302 207.1016 5834239.0 273 217.087 1379589.0 63 233.0819 1269451.25 58 235.0966 15623367.0 733 //

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