ACCESSION: MSBNK-UFZ-UA002401
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 225.0546
MS$FOCUSED_ION: PRECURSOR_M/Z 225.0546
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$SPLASH: splash10-0002-0900000000-94622a374c7fdfb76ca9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -1.38
  105.0334 C7H5O+ 1 105.0335 -0.96
  141.0698 C11H9+ 1 141.0699 -0.4
  152.0616 C12H8+ 1 152.0621 -2.84
  153.0698 C12H9+ 1 153.0699 -0.24
  169.0648 C12H9O+ 1 169.0648 -0.24
  179.0489 C13H7O+ 1 179.0491 -1.07
  181.0649 C13H9O+ 1 181.0648 0.71
  183.044 C12H7O2+ 1 183.0441 -0.31
  184.0057 C13N2+ 1 184.0056 0.71
  197.0596 C13H9O2+ 1 197.0597 -0.64
  207.0438 C14H7O2+ 1 207.0441 -0.99
  225.0546 C14H9O3+ 1 225.0546 -0.05
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  77.0385 9026.9 22
  105.0334 67383.7 170
  141.0698 17092.1 43
  152.0616 10292.5 25
  153.0698 80119.8 202
  169.0648 64927.6 163
  179.0489 7566.9 19
  181.0649 16602.4 41
  183.044 34248.3 86
  184.0057 13147 33
  197.0596 395682 999
  207.0438 16697.6 42
  225.0546 38056.5 96
//