ACCESSION: MSBNK-Eawag-EQ335505
RECORD_TITLE: N-Nitrosodiphenylamine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-014i-9300000000-6d1367d094906958684f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -1.7
  53.0022 C3HO+ 1 53.0022 -0.02
  53.0386 C4H5+ 1 53.0386 -0.12
  65.0386 C5H5+ 1 65.0386 0.21
  66.0464 C5H6+ 1 66.0464 -0.48
  77.0385 C6H5+ 1 77.0386 -0.99
  91.0416 C6H5N+ 1 91.0417 -0.45
  95.0491 C6H7O+ 1 95.0491 -0.22
  104.0494 C7H6N+ 1 104.0495 -0.63
  105.0447 C6H5N2+ 1 105.0447 -0.52
  141.0698 C11H9+ 1 141.0699 -0.61
  142.0777 C11H10+ 1 142.0777 0.06
  143.0729 C10H9N+ 1 143.073 -0.35
  154.0651 C11H8N+ 1 154.0651 -0.17
  167.0729 C12H9N+ 1 167.073 -0.12
  168.0807 C12H10N+ 1 168.0808 -0.21
  169.0886 C12H11N+ 1 169.0886 -0.24
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  51.0228 224822.1 1
  53.0022 237244.1 1
  53.0386 1169786.8 5
  65.0386 8626729 40
  66.0464 214212304 999
  77.0385 1381363.2 6
  91.0416 891131.5 4
  95.0491 9894783 46
  104.0494 24329064 113
  105.0447 2482832.8 11
  141.0698 614547.6 2
  142.0777 604028.3 2
  143.0729 1136192.9 5
  154.0651 943985.2 4
  167.0729 6309258.5 29
  168.0807 44376848 206
  169.0886 4838415 22
//