ACCESSION: MSBNK-Eawag-EQ309203
RECORD_TITLE: Diphenylamine; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3092

CH$NAME: Diphenylamine
CH$NAME: N-phenylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₁N
CH$EXACT_MASS: 169.08915
CH$SMILES: c1(Nc2ccccc2)ccccc1
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$LINK: CHEMSPIDER 11003
CH$LINK: COMPTOX DTXSID4021975

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 170.0964
MS$FOCUSED_ION: PRECURSOR_M/Z 170.0964
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-00di-3900000000-2a0efcae7cb8dd177041
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.72
  66.0464 C5H6+ 1 66.0464 0.13
  77.0383 C6H5+ 1 77.0386 -2.94
  92.0495 C6H6N+ 1 92.0495 -0.17
  93.0572 C6H7N+ 1 93.0573 -0.76
  95.0491 C6H7O+ 1 95.0491 -0.75
  110.06 C6H8NO+ 1 110.06 -0.46
  128.062 C10H8+ 1 128.0621 -0.17
  129.07 C10H9+ 1 129.0699 1.19
  143.0856 C11H11+ 1 143.0855 0.58
  152.0622 C12H8+ 1 152.0621 0.84
  153.0699 C12H9+ 1 153.0699 -0.04
  155.0728 C11H9N+ 1 155.073 -0.65
  168.081 C12H10N+ 1 168.0808 1.57
  169.0892 C12H11N+ 1 169.0886 3.6
  170.0964 C12H12N+ 1 170.0964 0.02
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0385 4055247.8 5
  66.0464 1086390.8 1
  77.0383 809201.5 1
  92.0495 129259166.2 191
  93.0572 138036968 204
  95.0491 1026199.6 1
  110.06 857835.9 1
  128.062 1497432.1 2
  129.07 688758.6 1
  143.0856 4569405.8 6
  152.0622 2305301.7 3
  153.0699 13207409.3 19
  155.0728 3930351.5 5
  168.081 1622544.2 2
  169.0892 4202964.3 6
  170.0964 675270195.6 999
//