ACCESSION: UF028713
RECORD_TITLE: 1-Hydroxyanthraquinone; APCI-ITFT; MS2; CE: 150; 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 150 (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: 34
PK$PEAK: m/z int. rel.int.
  65.0387 24093.4 86
  75.0232 3581.1 12
  77.0388 59313.8 212
  89.0389 20232.5 72
  91.0545 12663.5 45
  93.0338 2733.6 9
  95.0495 15641 55
  99.0233 5899.5 21
  102.0467 3056 10
  105.0338 5345.9 19
  105.045 30930 110
  111.0444 2312.2 8
  113.0388 1359.4 4
  114.0467 1695.3 6
  115.0545 279425.2 999
  121.0287 5015.6 17
  121.04 9911.2 35
  125.0389 17907.6 64
  126.0467 2285.9 8
  129.0339 1082.6 3
  129.0451 5820.8 20
  139.0546 56627.4 202
  140.0625 6170 22
  141.0703 8461.9 30
  149.039 2675.5 9
  150.0468 134651.8 481
  151.0547 18280 65
  152.0625 15746.6 56
  153.0214 1067.9 3
  153.0453 1898.8 6
  155.0609 1456 5
  168.0575 6799.2 24
  169.0653 12297.9 43
  179.0609 10557.6 37
