ACCESSION: UF016312
RECORD_TITLE: 2-Aminoanthracene; APCI-ITFT; MS2; CE: 120; R=60000; [M]+;  direct infusion
DATE: 2012.05.28
AUTHORS: 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 163
CH$NAME: 2-Aminoanthracene
CH$NAME: 2-Anthramine
CH$NAME: 2-anthracenamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H11N
CH$EXACT_MASS: 193.08915
CH$SMILES: NC1=CC2=CC3=CC=CC=C3C=C2C=C1
CH$IUPAC: InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2
CH$LINK: CAS 613-13-8
CH$LINK: CHEBI 34260
CH$LINK: KEGG C14417
CH$LINK: PUBCHEM CID:11937
CH$LINK: INCHIKEY YCSBALJAGZKWFF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11443
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 1.6 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 194.09665
MS$FOCUSED_ION: PRECURSOR_M/Z 193.0886
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  115.0542 9227.5 15
  128.0621 3010.8 4
  139.0542 10036 16
  140.0621 3260.5 5
  141.0699 13811.1 22
  150.0464 3870.4 6
  152.062 21117.9 34
  153.0572 1067.4 1
  153.0698 6322.3 10
  155.0604 1078.3 1
  163.0544 2683.4 4
  164.0622 10466.4 17
  165.0699 607679.9 999
  166.0651 6967.8 11
  166.0777 24863.8 40
  167.073 5651.8 9
  168.0569 3647.3 5
  169.0648 4616.4 7
  175.0542 1669.8 2
  176.062 67042 110
  177.0573 6229.1 10
  178.0651 7810 12
  178.0776 2433.5 4
  179.0604 2823.2 4
  190.0651 12026.1 19
  191.073 50942.5 83
  192.0808 39411.4 64
  193.0886 44448.9 73
