ACCESSION: MSBNK-Eawag-EA270806
RECORD_TITLE: Dioxoaminopyrine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2708

CH$NAME: Dioxoaminopyrine
CH$NAME: AMDOPH
CH$NAME: 2-(N-[acetyl(methyl)amino]anilino)-2-keto-N,N-dimethyl-acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₇N₃O₃
CH$EXACT_MASS: 263.1270
CH$SMILES: c1ccccc1N(C(=O)C(=O)N(C)C)N(C)C(=O)C
CH$IUPAC: InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3
CH$LINK: CAS 519-65-3
CH$LINK: PUBCHEM CID:68214
CH$LINK: INCHIKEY IRTZMJWVZQYURE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 61521
CH$LINK: COMPTOX DTXSID00199862

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 7500
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 5.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 286.1173
MS$FOCUSED_ION: PRECURSOR_M/Z 264.1343
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-00di-9300000000-c4d8e7714f74c389e33f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0131 C2H2NO+ 1 56.0131 0
  56.0495 C3H6N+ 1 56.0495 0.26
  65.0386 C5H5+ 1 65.0386 0.51
  72.0445 C3H6NO+ 1 72.0444 0.97
  92.0496 C6H6N+ 1 92.0495 0.92
  93.0335 C6H5O+ 1 93.0335 0.09
  106.0651 C7H8N+ 1 106.0651 -0.05
  107.0729 C7H9N+ 1 107.073 -0.75
  108.0448 C6H6NO+ 1 108.0444 3.98
  111.0442 C6H7O2+ 1 111.0441 1.39
  119.0366 C7H5NO+ 1 119.0366 0.38
  120.0447 C7H6NO+ 1 120.0444 2.16
  121.0761 C7H9N2+ 1 121.076 0.62
  134.0476 C7H6N2O+ 1 134.0475 0.64
  148.0633 C8H8N2O+ 1 148.0631 1.12
  149.0711 C8H9N2O+ 1 149.0709 0.74
  163.0866 C9H11N2O+ 1 163.0866 0.19
  191.0815 C10H11N2O2+ 1 191.0815 0.14
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.0131 4280.7 5
  56.0495 23823 28
  65.0386 43462.6 52
  72.0445 823500.2 999
  92.0496 76492.3 92
  93.0335 14798.1 17
  106.0651 16863.9 20
  107.0729 3554.4 4
  108.0448 3416.4 4
  111.0442 5142.5 6
  119.0366 18051.9 21
  120.0447 8945.7 10
  121.0761 18016.6 21
  134.0476 52725.3 63
  148.0633 31837.8 38
  149.0711 182448.1 221
  163.0866 27710.5 33
  191.0815 6280 7
//