ACCESSION: UF018309
RECORD_TITLE: Anthralin; APCI-ITFT; MS2; CE: 75; 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 75 (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: 30
PK$PEAK: m/z int. rel.int.
  107.0492 2292.9 4
  128.0619 3117.7 6
  141.0699 1981.6 4
  150.0429 966.7 2
  151.0545 925.4 1
  152.062 54792.5 117
  153.0654 185738.9 397
  153.0697 63839.4 136
  155.0603 1854.6 3
  157.0602 3067.1 6
  157.0647 3060.1 6
  169.0647 4272.5 9
  170.0682 1608.1 3
  179.0495 1207.4 2
  180.0525 4539.5 9
  180.057 16162.8 34
  181.0606 166809.2 356
  181.0647 467201.8 999
  182.0725 2985.1 6
  184.0518 3530 7
  185.0552 8559.1 18
  185.0595 1843.3 3
  197.0594 1989.2 4
  198.0632 7166.3 15
  198.0676 3173.4 6
  208.0519 2330.5 4
  209.0555 29773.6 63
  209.0597 248591.3 531
  210.0675 56035.3 119
  226.0625 28844 61
