ACCESSION: UF012914
RECORD_TITLE: Anthralin; APCI-ITFT; MS2; CE: 180; 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 180 (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.
  77.0385 6395.1 34
  95.0492 1597.1 8
  102.0464 11247 61
  105.0447 5323 29
  115.0541 17382.7 94
  125.0385 2050.8 11
  126.0463 40740.6 222
  127.0497 4822.3 26
  127.0541 8392 45
  128.0619 4520.1 24
  129.0447 3290.2 17
  141.0698 2309.1 12
  145.0648 1602 8
  150.0463 26786.8 145
  151.0497 7296.9 39
  151.0541 34663.3 188
  152.0619 183324.5 999
  153.0653 2893.3 15
  153.0697 4517.3 24
  155.0602 14876.4 81
  163.0541 12641.2 68
  165.0698 1364.8 7
  169.0647 27213.9 148
  170.068 3717.8 20
  179.0603 23999.1 130
  181.0648 2071.6 11
