ACCESSION: UF012910
RECORD_TITLE: Anthralin; 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 129
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 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$CHROMATOGRAPHY: RETENTION_TIME 1.7 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 241.04796
MS$FOCUSED_ION: PRECURSOR_M/Z 227.07027
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  107.0492 2909.7 10
  115.0541 1065.3 3
  128.0619 6140.9 22
  141.0698 1788.5 6
  143.0855 3225.7 11
  151.0541 2069.9 7
  152.0619 66844.7 246
  153.0653 46282.6 170
  153.0697 92845.3 342
  155.0603 2296.7 8
  157.0649 2866.2 10
  169.0647 3523.9 12
  171.0803 5817.1 21
  179.0603 1545.9 5
  180.0525 2126.7 7
  180.0569 3779.6 13
  181.0647 270824.9 999
  182.0726 7022.4 25
  184.0517 1569.4 5
  197.0596 3045.7 11
  198.0675 2333.6 8
  199.0754 3327.9 12
  209.0596 54013.8 199
  210.0674 21350.3 78
  226.0623 12460.3 45
  227.0703 1750 6
