ACCESSION: UF018311
RECORD_TITLE: Anthralin; APCI-ITFT; MS2; CE: 105; 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 105 (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: 38
PK$PEAK: m/z int. rel.int.
  107.0492 2103.7 4
  115.0542 3324.4 7
  127.0544 1629.6 3
  128.062 16947.9 39
  129.07 1470.4 3
  141.0699 3335.4 7
  142.0732 2161.2 5
  151.0542 14779.4 34
  152.062 350848.1 825
  153.0654 424485.6 999
  153.0696 187086.9 440
  154.0777 2076.9 4
  155.049 1823.8 4
  155.0603 14933.2 35
  156.0524 2582.9 6
  157.0646 1761.1 4
  163.0541 3769.2 8
  164.062 5065.1 11
  165.0699 3413.9 8
  168.057 2425 5
  169.0648 16163.9 38
  170.0681 8144.7 19
  179.0493 2315.8 5
  179.0604 10986 25
  180.0525 24137 56
  180.057 13764.8 32
  181.0605 30633.2 72
  181.0648 331349.2 779
  182.0726 12516.4 29
  184.0517 3025.7 7
  185.0551 3221.5 7
  197.0597 14459.5 34
  198.063 4305.6 10
  198.0675 2356.1 5
  209.0597 31808.4 74
  210.0675 22640.5 53
  225.0548 1488.2 3
  226.0623 6907.9 16
