ACCESSION: UF024814
RECORD_TITLE: Diphenylamine; APCI-ITFT; MS2; CE: 180; 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 180 (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 55882.9 223
  66.0463 100797.2 403
  67.0416 3806.6 15
  77.0386 10732.6 42
  78.0338 9965 39
  89.0386 3120.9 12
  92.0494 77591 310
  93.0572 249459 999
  95.0491 4267.1 17
  102.0463 5384.2 21
  105.0447 5093.6 20
  115.0541 10068.2 40
  126.0463 7695.2 30
  127.0542 2449.4 9
  128.062 7297.6 29
  141.0698 1568.6 6
  145.0646 1376.9 5
  150.0463 6689.4 26
  151.0541 3621.8 14
  152.0619 26133.8 104
  154.0651 1660.9 6
  155.0603 4630.3 18
  166.065 2768.4 11
  167.0728 11751.8 47
  168.0806 1128.1 4
  169.0647 7000.5 28
  179.0602 4754.7 19
