ACCESSION: MSBNK-Eawag-EQ335703
RECORD_TITLE: N-Nitrosomethylaniline; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0ap0-6900000000-861e838aea8a5fc8d929
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.06
  59.024 CH3N2O+ 1 59.024 0.18
  65.0387 C5H5+ 1 65.0386 1.44
  66.0464 C5H6+ 1 66.0464 0.13
  77.0384 C6H5+ 1 77.0386 -1.9
  80.062 C6H8+ 1 80.0621 -0.4
  92.0494 C6H6N+ 1 92.0495 -1.26
  93.0699 C7H9+ 1 93.0699 0.36
  95.0492 C6H7O+ 1 95.0491 0.2
  105.0447 C6H5N2+ 1 105.0447 -0.04
  106.0651 C7H8N+ 1 106.0651 0.14
  107.0729 C7H9N+ 1 107.073 -0.1
  137.071 C7H9N2O+ 1 137.0709 0.44
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  53.0386 148700.1 3
  59.024 327626 8
  65.0387 146906.4 3
  66.0464 36588852 980
  77.0384 186317.9 4
  80.062 747432.9 20
  92.0494 57583.2 1
  93.0699 60708 1
  95.0492 1061497.5 28
  105.0447 339916.6 9
  106.0651 444410.9 11
  107.0729 37295264 999
  137.071 18797538 503
//