ACCESSION: MSBNK-Eawag-EQ335506
RECORD_TITLE: N-Nitrosodiphenylamine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-014i-9200000000-12c0be2c272e60ed13c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.37
  51.0229 C4H3+ 1 51.0229 -0.72
  53.0022 C3HO+ 1 53.0022 -0.21
  53.0386 C4H5+ 1 53.0386 -0.31
  65.0386 C5H5+ 1 65.0386 0.21
  66.0464 C5H6+ 1 66.0464 -0.33
  77.0385 C6H5+ 1 77.0386 -0.99
  81.0334 C5H5O+ 1 81.0335 -0.63
  91.0416 C6H5N+ 1 91.0417 -0.12
  95.0491 C6H7O+ 1 95.0491 -0.12
  104.0494 C7H6N+ 1 104.0495 -0.44
  105.0447 C6H5N2+ 1 105.0447 -0.23
  117.0573 C8H7N+ 1 117.0573 -0.35
  141.0698 C11H9+ 1 141.0699 -0.33
  142.0778 C11H10+ 1 142.0777 0.55
  143.0729 C10H9N+ 1 143.073 -0.14
  154.0651 C11H8N+ 1 154.0651 -0.36
  167.073 C12H9N+ 1 167.073 0.12
  168.0808 C12H10N+ 1 168.0808 0.08
  169.0886 C12H11N+ 1 169.0886 -0.06
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  50.0151 425421.7 2
  51.0229 693095.8 3
  53.0022 454037 2
  53.0386 1992006.4 10
  65.0386 15185790 83
  66.0464 181639040 999
  77.0385 2601823.2 14
  81.0334 279976.5 1
  91.0416 661713.9 3
  95.0491 16059102 88
  104.0494 9014043 49
  105.0447 4619565 25
  117.0573 223368.2 1
  141.0698 1144314 6
  142.0778 184255 1
  143.0729 618495.6 3
  154.0651 423994.9 2
  167.073 14409989 79
  168.0808 21584102 118
  169.0886 443192.8 2
//