ACCESSION: UF028709
RECORD_TITLE: 1-Hydroxyanthraquinone; APCI-ITFT; MS2; CE: 75; R=60000; [M+H]+;  direct infusion
DATE: 2012.05.29
AUTHORS: Gallampois C, Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: http://massbank.normandata.eu/MassBank/license.html
COPYRIGHT: Copyright (C) 2012
COMMENT: CONFIDENCE standard compound
COMMENT: WANA Internal ID 287
CH$NAME: 1-Hydroxyanthraquinone
CH$NAME: 1-hydroxy-9,10-anthraquinone
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$LINK: CHEBI 28877
CH$LINK: KEGG C02980
CH$LINK: PUBCHEM CID:8512
CH$LINK: INCHIKEY BTLXPCBPYBNQNR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8198
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 0.6 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 225.05423
MS$FOCUSED_ION: PRECURSOR_M/Z 225.05462
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  77.0388 11547.2 44
  95.0495 4989.8 19
  105.0339 108730.3 422
  105.0451 6651.2 25
  115.0546 32008.5 124
  119.0132 2975.5 11
  121.0288 28572.9 111
  127.0547 3359.8 13
  129.0339 1619.8 6
  141.0704 256870.7 999
  145.0653 1781.7 6
  151.0548 48133.9 187
  152.0626 29811.1 115
  153.0704 21172.6 82
  155.0497 5914 23
  155.0609 17559.3 68
  168.0576 9105.8 35
  169.0654 86002.1 334
  179.0498 14057.6 54
  179.061 6884.2 26
  181.0653 1361.3 5
  183.0447 5141 19
  197.0604 151246.6 588
  207.0448 5979.6 23
  207.056 8249 32
  225.0554 177242.3 689
  229.0023 2440.4 9
