ACCESSION: MSBNK-UFZ-UA002502
RECORD_TITLE: 1-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 25

CH$NAME: 1-Hydroxyanthraquinone
CH$NAME: 1-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)c(ccc1)O
CH$IUPAC: InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H
CH$LINK: CAS 129-43-1
CH$LINK: KEGG C02980
CH$LINK: PUBCHEM CID:8512
CH$LINK: INCHIKEY BTLXPCBPYBNQNR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8198
CH$LINK: COMPTOX DTXSID1020722

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$SPLASH: splash10-0002-0900000000-ddf16de3f05982cf9cb1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  152.023 C6H4N2O3- 1 152.0227 1.84
  195.0451 C13H7O2- 1 195.0452 -0.32
  223.0393 C14H7O3- 1 223.0401 -3.31
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  152.023 6341.6 72
  195.0451 87714.9 999
  223.0393 7438.9 84
//