ACCESSION: MSBNK-UFZ-UA002303
RECORD_TITLE: 1,5-dihydroxyanthraquinone; 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 23

CH$NAME: 1,5-dihydroxyanthraquinone
CH$NAME: 1,5-dihydroxyanthracene-9,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₈O₄
CH$EXACT_MASS: 240.0423
CH$SMILES: O=C2c1c(cccc1O)C(=O)c3c2cccc3O
CH$IUPAC: InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H
CH$LINK: CAS 117-12-4
CH$LINK: PUBCHEM CID:8328
CH$LINK: INCHIKEY JPICKYUTICNNNJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8025
CH$LINK: COMPTOX DTXSID8051594

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$FOCUSED_ION: BASE_PEAK 241.0495
MS$FOCUSED_ION: PRECURSOR_M/Z 241.0495
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$SPLASH: splash10-03di-0590000000-b5c0ef1700a0245daa80
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.029 C7H5O2+ 1 121.0284 4.91
  213.0557 C13H9O3+ 1 213.0546 4.93
  223.04 C14H7O3+ 1 223.039 4.66
  241.0506 C14H9O4+ 1 241.0495 4.62
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  121.029 135123.2 441
  141.0706 43464.78987 141
  185.0608 46430.29526 151
  213.0557 305942.6 999
  223.04 11398.4 37
  241.0506 21703.2 70
//