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MassBank Record: MSBNK-Eawag-EA270814

Dioxoaminopyrine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EA270814
RECORD_TITLE: Dioxoaminopyrine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-00di-0290000000-98071f3bc0aa695a7905
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0444 C3H6NO+ 1 72.0444 0.83
  92.0495 C6H6N+ 1 92.0495 0.05
  163.0864 C9H11N2O+ 1 163.0866 -1.1
  191.0815 C10H11N2O2+ 1 191.0815 0.19
  222.1238 C11H16N3O2+ 1 222.1237 0.57
  236.1392 C12H18N3O2+ 1 236.1394 -0.48
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  72.0444 10271.6 13
  92.0495 1321.8 1
  163.0864 2693.9 3
  191.0815 236580.4 308
  222.1238 767254.4 999
  236.1392 76145.6 99
//

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