ACCESSION: UF018310
RECORD_TITLE: Anthralin; APCI-ITFT; MS2; CE: 90; 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 90 (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: 37
PK$PEAK: m/z int. rel.int.
  107.0492 3872.2 8
  115.0542 2231.5 4
  128.062 9974.4 21
  129.0699 1955.2 4
  141.0698 1952.4 4
  151.0495 1244.5 2
  151.0543 3512.7 7
  152.062 152738.8 329
  153.0654 344884.5 743
  153.0696 147689.7 318
  154.0776 1392.7 3
  155.0602 4011.4 8
  156.0526 1210.3 2
  157.0603 3137.1 6
  157.0648 4225.1 9
  163.0542 1070.7 2
  164.0619 1660.3 3
  165.0698 1401.6 3
  169.0648 7120.9 15
  179.049 2164.3 4
  179.0605 3728.4 8
  180.0525 17759 38
  180.0569 15500.9 33
  181.0605 92854.3 200
  181.0647 463597.8 999
  182.0725 12539.4 27
  184.0518 4538.6 9
  185.0551 5583.2 12
  197.0597 6715 14
  198.0631 9050.5 19
  198.0676 3134.5 6
  208.0521 2139.7 4
  209.0553 7199.3 15
  209.0596 96492.2 207
  210.0675 48656.1 104
  225.0545 2109.1 4
  226.0624 20315.6 43
