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MassBank Record: MSBNK-Eawag-EA270804

Dioxoaminopyrine; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+

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

ACCESSION: MSBNK-Eawag-EA270804
RECORD_TITLE: Dioxoaminopyrine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00dl-9800000000-b557a1495eb7a1731954
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.44
  65.0385 C5H5+ 1 65.0386 -0.87
  72.0445 C3H6NO+ 1 72.0444 1.38
  92.0496 C6H6N+ 1 92.0495 0.92
  106.0653 C7H8N+ 1 106.0651 1.17
  119.0364 C7H5NO+ 1 119.0366 -1.64
  121.0765 C7H9N2+ 1 121.076 3.6
  134.0603 C8H8NO+ 1 134.06 2.24
  148.0632 C8H8N2O+ 1 148.0631 0.78
  149.0711 C8H9N2O+ 1 149.0709 1.08
  163.0868 C9H11N2O+ 1 163.0866 1.23
  191.0817 C10H11N2O2+ 1 191.0815 0.87
  204.1133 C11H14N3O+ 1 204.1131 1.04
  222.1245 C11H16N3O2+ 2 222.1237 3.63
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.0495 25241.4 26
  65.0385 6483.3 6
  72.0445 951077.5 999
  92.0496 99974.4 105
  106.0653 12619 13
  119.0364 6076.1 6
  121.0765 12563 13
  134.0603 16827.4 17
  148.0632 8086.1 8
  149.0711 318160.5 334
  163.0868 145376.5 152
  191.0817 522367 548
  204.1133 6352.5 6
  222.1245 23076.5 24
//

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