ACCESSION: EA270807
RECORD_TITLE: Dioxoaminopyrine; LC-ESI-ITFT; MS2; 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  56.013 1 C2H2NO+ 56.0131 -1.61
  56.0495 1 C3H6N+ 56.0495 -0.1
  65.0386 1 C5H5+ 65.0386 0.05
  72.0444 1 C3H6NO+ 72.0444 0.55
  80.0492 1 C5H6N+ 80.0495 -3.19
  91.0421 1 C6H5N+ 91.0417 4.5
  92.0495 1 C6H6N+ 92.0495 0.26
  93.0332 1 C6H5O+ 93.0335 -3.45
  106.0653 1 C7H8N+ 106.0651 1.83
  107.0728 1 C7H9N+ 107.073 -1.78
  111.0443 1 C6H7O2+ 111.0441 2.65
  119.0365 1 C7H5NO+ 119.0366 -0.97
  120.0442 1 C7H6NO+ 120.0444 -1.58
  121.0761 1 C7H9N2+ 121.076 0.54
  134.0474 1 C7H6N2O+ 134.0475 -0.33
  147.0554 1 C8H7N2O+ 147.0553 0.41
  148.0634 1 C8H8N2O+ 148.0631 1.79
  149.071 1 C8H9N2O+ 149.0709 0.14
  163.0861 1 C9H11N2O+ 163.0866 -3.25
PK$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
