ACCESSION: MSBNK-UFZ-UA002402
RECORD_TITLE: 2-Hydroxyanthraquinone; ESI-ITFT; MS2; CE: 35%; R=30000; [M-H]-
DATE: 2014.06.24
AUTHORS: C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
LICENSE: CC BY
COPYRIGHT: Copyright (C) Eawag, 2014
PUBLICATION: Multi-criteria approach for tentative identification of polyaromatic river mutagens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 24

CH$NAME: 2-Hydroxyanthraquinone
CH$NAME: 2-hydroxyanthracene-9,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₈O₃
CH$EXACT_MASS: 224.0473
CH$SMILES: c1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)O
CH$IUPAC: InChI=1S/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H
CH$LINK: CAS 605-32-3
CH$LINK: PUBCHEM CID:11796
CH$LINK: INCHIKEY GCDBEYOJCZLKMC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11303
CH$LINK: COMPTOX DTXSID4049327

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT Direct infusion experiment
AC$CHROMATOGRAPHY: FLOW_RATE 5 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME N/A min
AC$CHROMATOGRAPHY: SOLVENT A methanol
AC$CHROMATOGRAPHY: SOLVENT B N/A

MS$FOCUSED_ION: BASE_PEAK 223.0401
MS$FOCUSED_ION: PRECURSOR_M/Z 223.0401
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 1.5.2.3

PK$SPLASH: splash10-006t-0980000000-7018b5b1bac4bcefabe0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  154.0377 C6H6N2O3- 1 154.0384 -4.48
  195.0452 C13H7O2- 1 195.0452 0.24
  223.0398 C14H7O3- 1 223.0401 -1.16
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  154.0377 6104.4 11
  195.0452 512556.4 999
  223.0398 484329.1 943
//