ACCESSION: MSBNK-Eawag-EA270809
RECORD_TITLE: Dioxoaminopyrine; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-00dl-5930000000-dec87f3cd37597af20f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.79
  65.0385 C5H5+ 1 65.0386 -1.64
  72.0444 C3H6NO+ 1 72.0444 0.83
  92.0495 C6H6N+ 1 92.0495 0.16
  120.0449 C7H6NO+ 1 120.0444 4.08
  121.0765 C7H9N2+ 1 121.076 3.93
  129.0657 C5H9N2O2+ 1 129.0659 -1.58
  149.0709 C8H9N2O+ 1 149.0709 -0.13
  163.0866 C9H11N2O+ 1 163.0866 -0.12
  165.103 C9H13N2O+ 1 165.1022 4.36
  191.0816 C10H11N2O2+ 1 191.0815 0.66
  194.1288 C10H16N3O+ 1 194.1288 -0.04
  204.1128 C11H14N3O+ 1 204.1131 -1.76
  222.1237 C11H16N3O2+ 1 222.1237 0.17
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.0495 1938.8 3
  65.0385 3613.3 6
  72.0444 406002.5 688
  92.0495 33699 57
  120.0449 2130.7 3
  121.0765 2533.6 4
  129.0657 3152.9 5
  149.0709 36498.2 61
  163.0866 69943 118
  165.103 2702.8 4
  191.0816 588698.8 999
  194.1288 6828.9 11
  204.1128 6705.8 11
  222.1237 246567.4 418
//