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MassBank Record: MSBNK-Eawag-EA270807

Dioxoaminopyrine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+

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

ACCESSION: MSBNK-Eawag-EA270807
RECORD_TITLE: Dioxoaminopyrine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00di-9100000000-e743d23f9c0e778c2832
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.013 C2H2NO+ 1 56.0131 -1.61
  56.0495 C3H6N+ 1 56.0495 -0.1
  65.0386 C5H5+ 1 65.0386 0.05
  72.0444 C3H6NO+ 1 72.0444 0.55
  80.0492 C5H6N+ 1 80.0495 -3.19
  91.0421 C6H5N+ 1 91.0417 4.5
  92.0495 C6H6N+ 1 92.0495 0.26
  93.0332 C6H5O+ 1 93.0335 -3.45
  106.0653 C7H8N+ 1 106.0651 1.83
  107.0728 C7H9N+ 1 107.073 -1.78
  111.0443 C6H7O2+ 1 111.0441 2.65
  119.0365 C7H5NO+ 1 119.0366 -0.97
  120.0442 C7H6NO+ 1 120.0444 -1.58
  121.0761 C7H9N2+ 1 121.076 0.54
  134.0474 C7H6N2O+ 1 134.0475 -0.33
  147.0554 C8H7N2O+ 1 147.0553 0.41
  148.0634 C8H8N2O+ 1 148.0631 1.79
  149.071 C8H9N2O+ 1 149.0709 0.14
  163.0861 C9H11N2O+ 1 163.0866 -3.25
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  56.013 4486.2 6
  56.0495 17075.7 24
  65.0386 60734.3 87
  72.0444 692094.6 999
  80.0492 3568.1 5
  91.0421 3815.5 5
  92.0495 60300.8 87
  93.0332 7758.2 11
  106.0653 7465.4 10
  107.0728 4919.6 7
  111.0443 4776.3 6
  119.0365 20870.1 30
  120.0442 5588.7 8
  121.0761 6958.5 10
  134.0474 50348.8 72
  147.0554 6026.8 8
  148.0634 17142.5 24
  149.071 56815.2 82
  163.0861 6231.1 8
//

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