ACCESSION: UF024812
RECORD_TITLE: Diphenylamine; APCI-ITFT; MS2; CE: 120; R=60000; [M+H]+;  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 248
CH$NAME: Diphenylamine
CH$NAME: N-phenylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H11N
CH$EXACT_MASS: 169.08915
CH$SMILES: N(C1=CC=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H
CH$LINK: CAS 122-39-4
CH$LINK: CHEBI 4640
CH$LINK: KEGG C11016
CH$LINK: PUBCHEM CID:11487
CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11003
AC$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 170.09637
MS$FOCUSED_ION: PRECURSOR_M/Z 170.09643
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  65.0385 77956 78
  66.0464 36193.3 36
  77.0386 10443.2 10
  92.0495 106256.6 107
  93.0572 988061.2 999
  95.0491 7299 7
  103.0542 2204.6 2
  105.0447 5310.3 5
  115.0542 19861.6 20
  127.0542 1623.5 1
  128.062 18663.5 18
  130.0651 2497.7 2
  141.0698 3003.2 3
  143.0729 2015.8 2
  145.0648 1316.5 1
  151.0541 2530.1 2
  152.0619 100815.8 101
  153.0698 7103.3 7
  154.065 12370.4 12
  155.0602 6756.8 6
  155.0729 2220.9 2
  167.0728 9223.3 9
  168.0806 25353.6 25
  169.0646 6411.6 6
  169.0885 14913.8 15
  170.0964 2968.5 3
  179.0603 2513.9 2
