ACCESSION: MSBNK-Eawag-EA270810
RECORD_TITLE: Dioxoaminopyrine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-00dl-9800000000-71a2169851d66e170bf9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.44
  65.0385 C5H5+ 1 65.0386 -0.72
  72.0444 C3H6NO+ 1 72.0444 0.83
  85.0757 C4H9N2+ 1 85.076 -3.7
  92.0495 C6H6N+ 1 92.0495 0.59
  106.0652 C7H8N+ 1 106.0651 0.98
  119.0363 C7H5NO+ 1 119.0366 -2.48
  121.0762 C7H9N2+ 1 121.076 1.12
  134.0602 C8H8NO+ 1 134.06 1.04
  148.0629 C8H8N2O+ 1 148.0631 -1.24
  149.071 C8H9N2O+ 1 149.0709 0.34
  163.0866 C9H11N2O+ 1 163.0866 0.25
  177.0664 C9H9N2O2+ 1 177.0659 3.03
  191.0816 C10H11N2O2+ 1 191.0815 0.29
  204.1128 C11H14N3O+ 1 204.1131 -1.46
  222.1233 C11H16N3O2+ 1 222.1237 -1.95
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  56.0495 12894.7 26
  65.0385 3806.2 7
  72.0444 477622.4 999
  85.0757 2203.2 4
  92.0495 41294.8 86
  106.0652 4765.4 9
  119.0363 2680.7 5
  121.0762 5160.5 10
  134.0602 5867.1 12
  148.0629 5007.2 10
  149.071 148198.7 309
  163.0866 71595.5 149
  177.0664 2216.9 4
  191.0816 254471.4 532
  204.1128 2492.3 5
  222.1233 6849.4 14
//