MassBank Record: SM817153



 Anthraflavic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM817153
RECORD_TITLE: Anthraflavic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8171

CH$NAME: Anthraflavic acid CH$NAME: 2,6-dihydroxyanthracene-9,10-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H8O4 CH$EXACT_MASS: 240.04226 CH$SMILES: OC1=CC=C2C(=O)C3=CC(O)=CC=C3C(=O)C2=C1 CH$IUPAC: InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H CH$LINK: CAS 84-60-6 CH$LINK: CHEBI 34250 CH$LINK: KEGG C14267 CH$LINK: PUBCHEM CID:6776 CH$LINK: INCHIKEY APAJFZPFBHMFQR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 6518
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.971 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 239.035 MS$FOCUSED_ION: PRECURSOR_M/Z 239.035 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-000i-0090000000-f9ec1b6187f0abfc3bde PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 139.0552 C11H7- 1 139.0553 -1.21 153.0345 C11H5O- 1 153.0346 -0.74 167.0503 C12H7O- 1 167.0502 0.34 183.0452 C12H7O2- 1 183.0452 0.39 195.0451 C13H7O2- 1 195.0452 -0.06 210.0323 C13H6O3- 1 210.0322 0.32 211.0401 C13H7O3- 1 211.0401 0.07 238.0273 C14H6O4- 1 238.0272 0.66 239.035 C14H7O4- 1 239.035 0.05 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 139.0552 18348.5 1 153.0345 33397.2 2 167.0503 224618.5 13 183.0452 45794.8 2 195.0451 996969.2 61 210.0323 127429.6 7 211.0401 1003638.5 62 238.0273 232603.8 14 239.035 16159809 999 //