MassBank Record: BML01595

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Justicidin B; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+
Mass Spectrum
Chemical Structure
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metabolomics-usi visualisation

ACCESSION: BML01595
RECORD_TITLE: Justicidin B; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+
DATE: 2016.01.19 (2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.209

CH$NAME: Justicidin B CH$COMPOUND_CLASS: N/A CH$FORMULA: C21H16O6 CH$EXACT_MASS: 364.094688 CH$SMILES: COC1=CC2=CC3=C(C(=C2C=C1OC)C4=CC5=C(C=C4)OCO5)C(=O)OC3 CH$IUPAC: InChI=1S/C21H16O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-8H,9-10H2,1-2H3 CH$LINK: CAS 17951-19-8 CH$LINK: CHEMSPIDER 391190 CH$LINK: PUBCHEM CID:442882 CH$LINK: INCHIKEY RTDRYYULUYRTAN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID70939232
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev AC$MASS_SPECTROMETRY: COLLISION_GAS N2 AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min) AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.922 AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 365 MS$FOCUSED_ION: PRECURSOR_M/Z 365.1020 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0009000000-d5c5ae5fe31be306ff0e PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 275.072 33 15 289.0777 35 16 291.1006 80 38 303.0637 75 35 307.0895 24 11 321.1102 129 61 335.0913 99 46 364.0918 30 14 365.1014 2130 999 //