ACCESSION: MSBNK-Eawag-EA023603
RECORD_TITLE: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE: 30%; 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 236

CH$NAME: 4-Acetamidoantipyrine
CH$NAME: N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)ethanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₅N₃O₂
CH$EXACT_MASS: 245.1164
CH$SMILES: CC(=O)NC=2C(=O)N(c1ccccc1)N(C)C=2C
CH$IUPAC: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
CH$LINK: CAS 83-15-8
CH$LINK: PUBCHEM CID:65743
CH$LINK: INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 59166
CH$LINK: COMPTOX DTXSID40232106

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 3.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 246.1244
MS$FOCUSED_ION: PRECURSOR_M/Z 246.1237
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$SPLASH: splash10-004i-0090000000-316f42da78cc4b36504e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -2.42
  77.0386 C6H5+ 1 77.0386 0.69
  83.0604 C4H7N2+ 1 83.0604 0.79
  85.0762 C4H9N2+ 1 85.076 1.94
  94.0652 C6H8N+ 1 94.0651 0.26
  104.0495 C7H6N+ 1 104.0495 0.52
  111.0555 C5H7N2O+ 1 111.0553 2.26
  159.0918 C10H11N2+ 1 159.0917 0.54
  173.0711 C10H9N2O+ 1 173.0709 1.04
  187.0867 C11H11N2O+ 1 187.0866 0.43
  189.0888 C10H11N3O+ 1 189.0897 -4.83
  204.1133 C11H14N3O+ 1 204.1131 0.84
  213.0903 C12H11N3O+ 1 213.0897 3.13
  228.1134 C13H14N3O+ 1 228.1131 1.15
  246.1241 C13H16N3O2+ 1 246.1237 1.69
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  56.0493 59619.7 13
  77.0386 22546.4 4
  83.0604 298185.7 65
  85.0762 15640.5 3
  94.0652 30525.5 6
  104.0495 387747.4 84
  111.0555 15243.6 3
  159.0918 67855.7 14
  173.0711 39143.6 8
  187.0867 122942 26
  189.0888 12346 2
  204.1133 2018078.9 440
  213.0903 22634.3 4
  228.1134 4571857.3 999
  246.1241 1732516.8 378
//