ACCESSION: UF028711
RECORD_TITLE: 1-Hydroxyanthraquinone; APCI-ITFT; MS2; CE: 105; 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 105 (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: 32
PK$PEAK: m/z int. rel.int.
  65.0387 2995 10
  77.0388 32663.8 118
  91.0546 6863.7 24
  93.0338 3295 11
  95.0495 7000.9 25
  105.0338 67553 245
  105.0451 15033 54
  111.0444 2498 9
  115.0546 275055.4 999
  119.0131 2049.8 7
  121.0288 60062.1 218
  121.04 16203.6 58
  125.0389 1390.2 5
  127.0546 5897 21
  129.0339 4105.4 14
  139.0547 6141.5 22
  140.0625 6294.1 22
  141.0703 199872.2 725
  145.0652 1368.9 4
  150.0469 22746.1 82
  151.0547 90644.9 329
  152.0625 30540 110
  153.0703 2267.2 8
  155.0497 4909.9 17
  155.0609 15007.9 54
  168.0575 32009.5 116
  169.0653 51662.9 187
  179.0497 3065.3 11
  179.0609 33674 122
  197.0603 16598.8 60
  225.0554 2256.2 8
  229.0024 1456 5
