ACCESSION: UF028712
RECORD_TITLE: 1-Hydroxyanthraquinone; APCI-ITFT; MS2; CE: 120; 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 120 (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: 30
PK$PEAK: m/z int. rel.int.
  65.0387 7795.4 22
  77.0388 48722.9 138
  91.0546 9321.1 26
  93.0338 3701.2 10
  95.0495 14732 41
  102.0468 1209.8 3
  105.0338 39254.5 111
  105.0451 24548.7 69
  111.0445 2297.2 6
  115.0546 351087.4 999
  119.0132 1300.1 3
  121.0288 32003.6 91
  121.04 19032.7 54
  125.039 8199.6 23
  127.0048 1093.7 3
  127.0546 3267.2 9
  129.0339 1828.4 5
  139.0547 20993.5 59
  140.0625 9876 28
  141.0703 91752.7 261
  150.0469 73562.1 209
  151.0547 73049.3 207
  152.0625 31456 89
  153.0215 1398.9 3
  155.0499 2999.6 8
  155.0609 6489.8 18
  168.0575 26877.4 76
  169.0653 42925.2 122
  179.0609 35317.1 100
  197.0603 2582.1 7
