ACCESSION: MSBNK-UFZ-UA002503
RECORD_TITLE: 1-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 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: 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$SPLASH: splash10-0002-0910000000-134b7e5958b9b7cbf434
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -1.12
  95.049 C6H7O+ 1 95.0491 -0.96
  105.0334 C7H5O+ 1 105.0335 -0.96
  119.0127 C7H3O2+ 1 119.0128 -0.55
  141.0698 C11H9+ 1 141.0699 -0.61
  151.0543 C12H7+ 1 151.0542 0.22
  152.062 C12H8+ 1 152.0621 -0.01
  153.0699 C12H9+ 1 153.0699 0.02
  169.0648 C12H9O+ 1 169.0648 0.05
  179.0491 C13H7O+ 1 179.0491 -0.23
  179.0603 C12H7N2+ 1 179.0604 -0.42
  181.0648 C13H9O+ 1 181.0648 -0.06
  183.044 C12H7O2+ 1 183.0441 -0.2
  197.0596 C13H9O2+ 1 197.0597 -0.59
  207.0439 C14H7O2+ 1 207.0441 -0.75
  207.0551 C13H7N2O+ 1 207.0553 -0.87
  225.0543 C14H9O3+ 1 225.0546 -1.6
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  77.0385 42807.9 31
  95.049 2821.1 2
  105.0334 242786.7 180
  119.0127 3558.5 2
  141.0698 77940.5 58
  151.0543 15691.2 11
  152.062 61280.3 45
  153.0699 291086.9 216
  169.0648 238971.3 177
  179.0491 19902.2 14
  179.0603 2387 1
  181.0648 49556.2 36
  183.044 130196.7 96
  197.0596 1342026.4 999
  207.0439 56480.2 42
  207.0551 17196 12
  225.0543 238243.6 177
//