ACCESSION: UF015354
RECORD_TITLE: Anthralin; APCI-ITFT; MS2; CE: 55; 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 447
CH$NAME: Anthralin
CH$NAME: anthracene-1,8,9-triol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H10O3
CH$EXACT_MASS: 226.0630
CH$SMILES: Oc2c3c(cc1cccc(O)c12)cccc3O
CH$IUPAC: InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-7,15-17H
CH$LINK: CAS 480-22-8
CH$LINK: CHEBI 2756
CH$LINK: KEGG C06831
CH$LINK: PUBCHEM CID:10187
CH$LINK: INCHIKEY YUTJCNNFTOIOGT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9775
AC$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 NEGATIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 1.4 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 240.04289
MS$FOCUSED_ION: PRECURSOR_M/Z 225.05572
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  169.0663 3688.6 26
  179.0507 16885.7 121
  180.0584 7500.7 54
  181.0663 21108 152
  183.0455 9635.8 69
  196.0535 69350.9 500
  197.0568 93007.6 670
  197.0613 66285.3 478
  207.0455 11790.8 85
  208.0529 5114.2 36
  225.055 138490.8 999
