ACCESSION: UF018314
RECORD_TITLE: Anthralin; APCI-ITFT; MS2; CE: 180; R=60000; [M]+;  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 183
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$CHROMATOGRAPHY: RETENTION_TIME 0.7 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 226.06114
MS$FOCUSED_ION: PRECURSOR_M/Z 226.06245
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  77.0386 23516.4 62
  78.0464 8946.8 23
  95.0492 8870.4 23
  102.0464 41296.7 109
  103.0498 18885.5 49
  103.0542 1483.6 3
  105.0448 11132.2 29
  115.0542 27751.5 73
  116.0577 3293 8
  125.0386 6286 16
  126.042 7761.3 20
  126.0464 96811 255
  127.0498 60063.6 158
  127.0542 18446.9 48
  128.062 6070.6 16
  129.0447 6772.8 17
  131.0495 1794.7 4
  139.0542 5136 13
  141.0699 5313.8 14
  145.0648 2787.7 7
  150.0464 71926.1 190
  151.0498 86660.5 229
  151.0542 84274.5 222
  152.0577 49736.3 131
  152.062 377819.7 999
  153.0654 42624.1 112
  153.0698 7579.9 20
  155.0603 28297.1 74
  163.0543 23244 61
  164.0622 1175.9 3
  165.0699 2706.7 7
  168.057 3507.2 9
  169.0648 64429.6 170
  170.0682 30426.1 80
  179.0604 53630.7 141
  181.0649 5191.5 13
