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MassBank Record: MSBNK-Eawag-EA270805

Dioxoaminopyrine; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+

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

ACCESSION: MSBNK-Eawag-EA270805
RECORD_TITLE: Dioxoaminopyrine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00di-9500000000-fac82abcbd93e0582434
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.013 C2H2NO+ 1 56.0131 -1.97
  56.0494 C3H6N+ 1 56.0495 -0.64
  65.0385 C5H5+ 1 65.0386 -0.72
  72.0444 C3H6NO+ 1 72.0444 0
  85.0758 C4H9N2+ 1 85.076 -2.99
  92.0495 C6H6N+ 1 92.0495 -0.17
  93.0332 C6H5O+ 1 93.0335 -3.45
  106.0651 C7H8N+ 1 106.0651 -0.15
  119.0366 C7H5NO+ 1 119.0366 0.63
  120.0443 C7H6NO+ 1 120.0444 -1.17
  121.076 C7H9N2+ 1 121.076 -0.37
  134.0474 C7H6N2O+ 1 134.0475 -0.11
  134.0597 C8H8NO+ 1 134.06 -2.91
  148.063 C8H8N2O+ 1 148.0631 -0.57
  149.071 C8H9N2O+ 1 149.0709 0.14
  163.0866 C9H11N2O+ 1 163.0866 -0.18
  191.0815 C10H11N2O2+ 1 191.0815 -0.07
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  56.013 4006.5 4
  56.0494 34595.3 37
  65.0385 18021 19
  72.0444 914499.5 999
  85.0758 3605 3
  92.0495 88389.5 96
  93.0332 5593.8 6
  106.0651 20850.4 22
  119.0366 13329.9 14
  120.0443 6632 7
  121.076 23723.9 25
  134.0474 19347.1 21
  134.0597 11241.5 12
  148.063 27244.3 29
  149.071 345961 377
  163.0866 91753.1 100
  191.0815 85542 93
//

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