ACCESSION: MSBNK-Eawag-EQ309205
RECORD_TITLE: Diphenylamine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0006-9200000000-d3f71eb25d134e12dec6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.41
  66.0464 C5H6+ 1 66.0464 -0.63
  77.0385 C6H5+ 1 77.0386 -1.25
  92.0495 C6H6N+ 1 92.0495 0.48
  93.0572 C6H7N+ 1 93.0573 -1.08
  94.065 C6H8N+ 1 94.0651 -1.55
  95.0491 C6H7O+ 1 95.0491 -0.85
  105.0448 C6H5N2+ 1 105.0447 0.72
  110.06 C6H8NO+ 1 110.06 -0.55
  115.0542 C9H7+ 1 115.0542 0.12
  128.062 C10H8+ 1 128.0621 -0.72
  129.0698 C10H9+ 1 129.0699 -0.75
  143.0856 C11H11+ 1 143.0855 0.23
  145.0647 C10H9O+ 1 145.0648 -0.56
  152.0621 C12H8+ 1 152.0621 0.12
  153.0698 C12H9+ 1 153.0699 -0.37
  154.065 C11H8N+ 1 154.0651 -0.69
  155.0729 C11H9N+ 1 155.073 -0.39
  168.0808 C12H10N+ 1 168.0808 -0.09
  169.0649 C12H9O+ 1 169.0648 0.82
  169.0888 C12H11N+ 1 169.0886 1
  170.0963 C12H12N+ 1 170.0964 -0.56
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  65.0386 33964563.9 68
  66.0464 4571392.8 9
  77.0385 1250111.8 2
  92.0495 213370124.2 428
  93.0572 497265994 999
  94.065 791560.4 1
  95.0491 6292360.7 12
  105.0448 1252161.6 2
  110.06 1806388.9 3
  115.0542 1022346.9 2
  128.062 6087183.3 12
  129.0698 1131342.2 2
  143.0856 5580209.7 11
  145.0647 816773.8 1
  152.0621 17161752.7 34
  153.0698 23200767.9 46
  154.065 2725662 5
  155.0729 4868646.4 9
  168.0808 3349627.4 6
  169.0649 1318256.1 2
  169.0888 11357742.2 22
  170.0963 137500644.4 276
//