ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER 6518
CH$LINK: COMPTOX DTXSID6036546

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//