ACCESSION: UF012913
RECORD_TITLE: Anthralin; 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 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 150 (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: 28
PK$PEAK: m/z int. rel.int.
  77.0385 3242.2 11
  95.0492 1238.6 4
  102.0464 2083 7
  105.0447 1605.1 5
  115.0541 9085.1 32
  125.0385 1211.5 4
  126.0463 9005.2 32
  127.0496 4043.3 14
  127.0541 8131.4 29
  128.0619 6408.8 23
  129.0447 1424.4 5
  141.0698 5593 20
  145.0647 1714.4 6
  150.0463 6680.8 23
  151.0496 3237.4 11
  151.0541 23228.1 83
  152.0619 278250.2 999
  153.0653 19126.8 68
  153.0697 21794.3 78
  155.0602 25342.2 90
  163.0541 8491 30
  164.0619 1664.2 5
  165.0697 3520.5 12
  169.0647 14631.8 52
  170.0679 3748.7 13
  179.0602 13429.6 48
  181.0647 18278.6 65
  197.0597 1746.1 6
