ACCESSION: MSBNK-UFZ-UA002501
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 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$SPLASH: splash10-0002-0900000000-28997de91fa7648cde5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0387 C6H5+ 1 77.0386 1.08
  105.0336 C7H5O+ 1 105.0335 0.75
  141.07 C11H9+ 1 141.0699 1.09
  151.0545 C12H7+ 1 151.0542 1.81
  152.0622 C12H8+ 1 152.0621 1.24
  153.0701 C12H9+ 1 153.0699 1.13
  169.065 C12H9O+ 1 169.0648 1.23
  179.0495 C13H7O+ 1 179.0491 2.23
  181.065 C13H9O+ 1 181.0648 1.21
  183.0443 C12H7O2+ 1 183.0441 1.12
  197.0599 C13H9O2+ 1 197.0597 0.78
  207.0442 C14H7O2+ 1 207.0441 0.79
  207.0555 C13H7N2O+ 1 207.0553 1.11
  225.055 C14H9O3+ 1 225.0546 1.64
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  77.0387 2830.5 24
  105.0336 21403.1 184
  141.07 5787.4 49
  151.0545 871.5 7
  152.0622 6045.2 52
  153.0701 25867.4 222
  169.065 20476.2 176
  179.0495 2483.1 21
  181.065 6149.7 52
  183.0443 11132.6 95
  197.0599 116007.7 999
  207.0442 4894.1 42
  207.0555 1116.6 9
  225.055 15404.3 132
//