ACCESSION: MSBNK-UFZ-UA002403
RECORD_TITLE: 2-Hydroxyanthraquinone; APCI-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: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$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$SPLASH: splash10-0002-0900000000-86e09bcb162d555e6e20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -0.99
  95.049 C6H7O+ 1 95.0491 -1.38
  105.0334 C7H5O+ 1 105.0335 -0.87
  119.0125 C7H3O2+ 1 119.0128 -1.81
  141.0698 C11H9+ 1 141.0699 -0.47
  151.0543 C12H7+ 1 151.0542 0.42
  152.0621 C12H8+ 1 152.0621 0.25
  153.0699 C12H9+ 1 153.0699 0.09
  169.0648 C12H9O+ 1 169.0648 0.17
  178.0496 C9H8NO3+ 1 178.0499 -1.46
  178.0657 C13H8N+ 1 178.0651 3
  179.0491 C13H7O+ 1 179.0491 -0.06
  179.0603 C12H7N2+ 1 179.0604 -0.64
  181.0648 C13H9O+ 1 181.0648 -0.01
  183.044 C12H7O2+ 1 183.0441 -0.09
  193.0649 C14H9O+ 1 193.0648 0.77
  197.0596 C13H9O2+ 1 197.0597 -0.39
  207.0439 C14H7O2+ 1 207.0441 -0.61
  207.0552 C13H7N2O+ 1 207.0553 -0.43
  225.0543 C14H9O3+ 1 225.0546 -1.51
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  77.0385 32082.8 29
  95.049 1853.2 1
  105.0334 192876.5 179
  119.0125 2940.3 2
  141.0698 64677.9 60
  151.0543 14200.2 13
  152.0621 48222.7 44
  153.0699 238570.2 222
  169.0648 193798.2 180
  178.0496 1356.7 1
  178.0657 1543.2 1
  179.0491 16132.8 15
  179.0603 1760.6 1
  181.0648 41846 38
  183.044 103249.3 96
  193.0649 3165.4 2
  197.0596 1072642.4 999
  207.0439 46555.1 43
  207.0552 9636.4 8
  225.0543 101697.7 94
//