MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Eawag-EA270813

Dioxoaminopyrine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+

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

ACCESSION: MSBNK-Eawag-EA270813
RECORD_TITLE: Dioxoaminopyrine; LC-ESI-ITFT; MS2; CE: 90%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00di-9100000000-3fd37d2026f2ab4864e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.08
  65.0386 C5H5+ 1 65.0386 0.36
  72.0445 C3H6NO+ 1 72.0444 0.97
  80.0494 C5H6N+ 1 80.0495 -0.44
  91.0418 C6H5N+ 1 91.0417 1.75
  92.0495 C6H6N+ 1 92.0495 0.26
  93.0335 C6H5O+ 1 93.0335 0.2
  106.0652 C7H8N+ 1 106.0651 0.42
  111.0441 C6H7O2+ 1 111.0441 0.22
  119.0365 C7H5NO+ 1 119.0366 -0.38
  120.0444 C7H6NO+ 1 120.0444 -0.09
  121.076 C7H9N2+ 1 121.076 -0.53
  134.0475 C7H6N2O+ 1 134.0475 0.04
  147.0548 C8H7N2O+ 1 147.0553 -3.19
  148.0632 C8H8N2O+ 1 148.0631 0.78
  149.0709 C8H9N2O+ 1 149.0709 -0.13
  163.0863 C9H11N2O+ 1 163.0866 -1.77
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  56.0495 6249.9 21
  65.0386 23694 81
  72.0445 290921.6 999
  80.0494 1440.5 4
  91.0418 2153.1 7
  92.0495 21209.8 72
  93.0335 4351.6 14
  106.0652 4799.7 16
  111.0441 1621.6 5
  119.0365 9995.6 34
  120.0444 2622.9 9
  121.076 2435.6 8
  134.0475 22228.2 76
  147.0548 1818.5 6
  148.0632 5300.6 18
  149.0709 19980.7 68
  163.0863 2288.3 7
//

system version 2.2.6-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo