ACCESSION: UF018312
RECORD_TITLE: Anthralin; APCI-ITFT; MS2; CE: 120; 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 120 (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: 46
PK$PEAK: m/z int. rel.int.
  102.0464 1289.7 2
  103.0499 1030 1
  103.0542 2364.6 4
  107.0491 2145.6 4
  115.0542 7484.8 14
  116.0576 1653.3 3
  126.0464 3450 6
  127.0497 6619.6 12
  127.0542 6371.8 12
  128.062 14308.8 27
  129.0697 1908.5 3
  131.0492 1844.2 3
  141.0699 8258.2 15
  142.0732 3587.5 6
  145.0649 1664.9 3
  150.0463 2150.6 4
  151.0499 1731.3 3
  151.0542 28348.8 54
  152.0578 34610.6 66
  152.062 521299.8 999
  153.0654 396721.3 760
  153.0696 139988.6 268
  154.0776 1824.3 3
  155.0491 2093.8 4
  155.0602 34808 66
  156.0524 4012.9 7
  157.0646 1466.9 2
  163.0543 8212.9 15
  164.062 7051.8 13
  165.0699 7378.9 14
  168.057 3518.4 6
  169.0648 23507.9 45
  170.0682 22803 43
  179.0493 3797.9 7
  179.0604 20890.7 40
  180.0525 15202.4 29
  180.057 7640 14
  181.0648 194436.6 372
  182.0726 6228.8 11
  184.0519 1552.4 2
  197.0597 14030.1 26
  198.063 1968.3 3
  208.052 1255.8 2
  209.0597 7761.3 14
  210.0676 5691.1 10
  225.054 1059.2 2
