ACCESSION: UF018313
RECORD_TITLE: Anthralin; APCI-ITFT; MS2; CE: 150; 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 150 (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: 41
PK$PEAK: m/z int. rel.int.
  77.0386 7420.1 13
  78.0464 2569.4 4
  95.049 1254 2
  102.0464 13387.5 23
  103.0498 9185.1 16
  103.0541 1657.3 2
  105.0448 4189.7 7
  107.0493 1349.7 2
  115.0542 15817.2 28
  116.0575 2087.7 3
  125.0385 1780.6 3
  126.0419 2591.6 4
  126.0464 38596.8 68
  127.0497 42464.6 75
  127.0542 22405.2 39
  128.062 12596.5 22
  129.0447 4075.9 7
  131.0493 1378.6 2
  139.0542 2484.7 4
  141.0699 9888.9 17
  142.0732 1972.1 3
  145.0648 5090.1 9
  150.0464 18980.6 33
  151.0498 34313.2 61
  151.0542 54950.8 97
  152.0578 68965.6 122
  152.062 560516.5 999
  153.0653 189324.4 337
  153.0697 48934.7 87
  155.0603 50897.4 90
  156.0525 3162.7 5
  163.0542 20253.2 36
  164.0621 4280.8 7
  165.0699 6032.3 10
  168.0571 3587.6 6
  169.0648 48851 87
  170.0682 50336.2 89
  179.0492 2048.5 3
  179.0604 40308.3 71
  181.0648 38863.2 69
  197.0597 4927.5 8
