ACCESSION: UF024811
RECORD_TITLE: Diphenylamine; APCI-ITFT; MS2; CE: 105; 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 105 (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: 32
PK$PEAK: m/z int. rel.int.
  65.0385 80525.8 69
  66.0464 11853.3 10
  77.0386 10598 9
  92.0495 211411.9 181
  93.0572 1161290.4 999
  94.065 1186.8 1
  95.0491 6512.4 5
  105.0447 5847.3 5
  110.06 1857.3 1
  115.0542 21995.6 18
  127.0538 1273.6 1
  128.0494 2215.3 1
  128.062 23080.5 19
  130.065 2823 2
  141.0699 2164.1 1
  142.0651 2862.3 2
  143.0729 2591.6 2
  143.0854 2208.4 1
  145.0647 1673 1
  151.0541 2152.2 1
  152.062 107088.4 92
  153.0698 26735.4 22
  154.0651 11136.5 9
  154.0776 1954.4 1
  155.0603 5883.6 5
  155.0729 5342.9 4
  167.0728 5238.2 4
  168.0807 28329.8 24
  169.0646 5160.4 4
  169.0885 34094.1 29
  170.0963 28552.2 24
  179.0603 3652.3 3
