ACCESSION: MSBNK-Eawag-EQ335504
RECORD_TITLE: N-Nitrosodiphenylamine; LC-ESI-QFT; MS2; CE: 60; R=70000; [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 3355

CH$NAME: N-Nitrosodiphenylamine
CH$NAME: N,N-diphenylnitrous amide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₀N₂O
CH$EXACT_MASS: 198.07931
CH$SMILES: O=NN(c1ccccc1)c2ccccc2
CH$IUPAC: InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
CH$LINK: CAS 86-30-6
CH$LINK: KEGG C14742
CH$LINK: PUBCHEM CID:6838
CH$LINK: INCHIKEY UBUCNCOMADRQHX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6577
CH$LINK: COMPTOX DTXSID6021030

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 70000
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 10.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 199.0865
MS$FOCUSED_ION: PRECURSOR_M/Z 199.0866
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-014i-9600000000-d3aaa36ac939f094e834
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.69
  65.0386 C5H5+ 1 65.0386 0.05
  66.0464 C5H6+ 1 66.0464 -0.48
  77.0384 C6H5+ 1 77.0386 -2.68
  91.0416 C6H5N+ 1 91.0417 -0.12
  95.0491 C6H7O+ 1 95.0491 -0.33
  104.0494 C7H6N+ 1 104.0495 -0.63
  105.0447 C6H5N2+ 1 105.0447 -0.23
  142.0777 C11H10+ 1 142.0777 0.06
  143.073 C10H9N+ 1 143.073 0.06
  154.0651 C11H8N+ 1 154.0651 -0.17
  167.0729 C12H9N+ 1 167.073 -0.06
  168.0808 C12H10N+ 1 168.0808 -0.09
  169.0886 C12H11N+ 1 169.0886 -0.18
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0385 294451.5 1
  65.0386 3945717.2 21
  66.0464 182757232 999
  77.0384 563914.9 3
  91.0416 547669.1 2
  95.0491 2555797.2 13
  104.0494 42445340 232
  105.0447 879898.2 4
  142.0777 638886.8 3
  143.073 989860.9 5
  154.0651 878199.9 4
  167.0729 1089364.6 5
  168.0808 61644900 336
  169.0886 33534966 183
//