ACCESSION: MSBNK-UFZ-UF408201
RECORD_TITLE: 4-Acetamidoantipyrin; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4082

CH$NAME: 4-Acetamidoantipyrin
CH$NAME: 4-Acetamidoantipyrine
CH$NAME: N-(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₅N₃O₂
CH$EXACT_MASS: 245.1164
CH$SMILES: CN1N(C(=O)C(NC(C)=O)=C1C)C1=CC=CC=C1
CH$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: CHEBI 83513
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.778 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 291.1451
MS$FOCUSED_ION: PRECURSOR_M/Z 246.1237
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-0ue9-8930000000-eb8143bff273a8db7798
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.21
  83.0604 C4H7N2+ 1 83.0604 0.09
  85.076 C4H9N2+ 1 85.076 0.04
  94.0652 C6H8N+ 1 94.0651 0.91
  104.0495 C7H6N+ 1 104.0495 0.01
  105.0448 C6H5N2+ 1 105.0447 1.09
  145.0762 C9H9N2+ 1 145.076 0.95
  146.06 C9H8NO+ 1 146.06 0.01
  159.0918 C10H11N2+ 1 159.0917 0.62
  172.0631 C10H8N2O+ 1 172.0631 -0.02
  187.0868 C11H11N2O+ 1 187.0866 1.04
  204.1133 C11H14N3O+ 1 204.1131 0.58
  228.1133 C13H14N3O+ 1 228.1131 0.55
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  77.0386 7006.5 51
  83.0604 135036 999
  85.076 5259.6 38
  94.0652 13729.9 101
  104.0495 124197.8 918
  105.0448 1716.9 12
  145.0762 3886.2 28
  146.06 4029.7 29
  159.0918 27111.1 200
  172.0631 4050.3 29
  187.0868 14442 106
  204.1133 30490.2 225
  228.1133 34763.4 257
//