ACCESSION: MSBNK-Eawag-EQ335706
RECORD_TITLE: N-Nitrosomethylaniline; 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 3357

CH$NAME: N-Nitrosomethylaniline
CH$NAME: N-methyl-N-phenylnitrous amide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₈N₂O
CH$EXACT_MASS: 136.06366
CH$SMILES: O=NN(c1ccccc1)C
CH$IUPAC: InChI=1S/C7H8N2O/c1-9(8-10)7-5-3-2-4-6-7/h2-6H,1H3
CH$LINK: CAS 614-00-6
CH$LINK: PUBCHEM CID:11957
CH$LINK: INCHIKEY MAXCWSIJKVASQC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11463
CH$LINK: COMPTOX DTXSID9021053

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 6.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 137.071
MS$FOCUSED_ION: PRECURSOR_M/Z 137.0709
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$SPLASH: splash10-014i-9000000000-c4556e352f077f352d71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.17
  51.023 C4H3+ 1 51.0229 0.46
  53.0386 C4H5+ 1 53.0386 0.25
  55.0179 C3H3O+ 1 55.0178 0.52
  59.024 CH3N2O+ 1 59.024 0.35
  65.0386 C5H5+ 1 65.0386 0.82
  66.0464 C5H6+ 1 66.0464 0.28
  77.0386 C6H5+ 1 77.0386 -0.35
  79.0542 C6H7+ 1 79.0542 -0.08
  80.062 C6H8+ 1 80.0621 -0.65
  81.0335 C5H5O+ 1 81.0335 0.48
  81.0573 C5H7N+ 1 81.0573 0.24
  92.0495 C6H6N+ 1 92.0495 0.37
  94.0413 C6H6O+ 1 94.0413 0.36
  95.0492 C6H7O+ 1 95.0491 0.41
  105.0448 C6H5N2+ 1 105.0447 0.53
  106.0652 C7H8N+ 1 106.0651 0.42
  107.073 C7H9N+ 1 107.073 0.27
  137.0711 C7H9N2O+ 1 137.0709 1.03
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  50.0151 275693.6 4
  51.023 533089.9 9
  53.0386 1234404.5 21
  55.0179 88419.2 1
  59.024 144883.4 2
  65.0386 3022300.5 53
  66.0464 56426488 999
  77.0386 1856885 32
  79.0542 170058.1 3
  80.062 67851.4 1
  81.0335 149936.7 2
  81.0573 63671.9 1
  92.0495 928897.7 16
  94.0413 72825.7 1
  95.0492 9138409 161
  105.0448 2649368.8 46
  106.0652 480435.2 8
  107.073 1057051.6 18
  137.0711 130998.8 2
//