ACCESSION: UF028710
RECORD_TITLE: 1-Hydroxyanthraquinone; APCI-ITFT; MS2; CE: 90; 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 90 (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.
  77.0388 18219 62
  91.0545 1915.2 6
  95.0495 5404.1 18
  105.0339 93750.1 321
  105.0451 8484.6 29
  111.0446 1136.3 3
  115.0546 144287 495
  119.0132 4547.8 15
  121.0288 54602.9 187
  121.04 3368.7 11
  127.0051 975.4 3
  127.0546 8341.3 28
  139.0547 1632.3 5
  140.0624 1159.5 3
  141.0703 291115.7 999
  145.0653 2054.8 7
  151.0547 78862.5 270
  152.0625 32387.3 111
  153.0704 4832.9 16
  155.0497 8429.3 28
  155.0609 18597.4 63
  168.0575 23979.7 82
  169.0653 58988.8 202
  179.0498 7701.5 26
  179.061 20799.3 71
  183.0446 1877.3 6
  197.0603 57699.9 198
  207.0447 2331.8 8
  207.056 2500.9 8
  225.0554 20419.8 70
