ACCESSION: EA270802
RECORD_TITLE: Dioxoaminopyrine; LC-ESI-ITFT; MS2; 15%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  72.0444 1 C3H6NO+ 72.0444 0
  92.0494 1 C6H6N+ 92.0495 -0.28
  120.0439 1 C7H6NO+ 120.0444 -3.92
  149.0711 1 C8H9N2O+ 149.0709 0.81
  163.0867 1 C9H11N2O+ 163.0866 0.74
  191.0816 1 C10H11N2O2+ 191.0815 0.55
  204.1139 1 C11H14N3O+ 204.1131 3.88
  222.1239 1 C11H16N3O2+ 222.1237 0.8
  236.1396 1 C12H18N3O2+ 236.1394 1.09
  264.1344 1 C13H18N3O3+ 264.1343 0.35
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  72.0444 373722.8 271
  92.0494 41854.7 30
  120.0439 3633.2 2
  149.0711 34071 24
  163.0867 55734.8 40
  191.0816 1081880.2 784
  204.1139 10993.5 7
  222.1239 1377504.1 999
  236.1396 54966.1 39
  264.1344 610131.1 442
