ACCESSION: UF024813
RECORD_TITLE: Diphenylamine; APCI-ITFT; MS2; CE: 150; 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 150 (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: 31
PK$PEAK: m/z int. rel.int.
  65.0385 64684.3 107
  66.0464 96232.9 160
  67.0416 1748.2 2
  77.0386 11444.9 19
  78.0338 4027.2 6
  89.0386 3364.7 5
  92.0495 76075.9 126
  93.0572 599058.1 999
  95.0491 7701.2 12
  102.0464 1604.5 2
  105.0446 4704.9 7
  115.0541 15444.3 25
  126.0463 2331.5 3
  127.0541 3413.6 5
  128.0492 1358.1 2
  128.062 9878.1 16
  130.0652 1513.2 2
  141.0698 3762.4 6
  143.0728 1347.2 2
  150.0463 2044.9 3
  151.0542 3831 6
  152.0619 59858.9 99
  153.07 1640.8 2
  154.065 6628.5 11
  155.0602 7486.8 12
  166.0655 1142.8 1
  167.0728 14279.1 23
  168.0806 8415.2 14
  169.0647 4964 8
  169.0883 2315.8 3
  179.0602 4761.4 7
