ACCESSION: MSBNK-UFZ-UF411304
RECORD_TITLE: N-Formyl-4-aminoantipyrine; 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 4113

CH$NAME: N-Formyl-4-aminoantipyrine
CH$NAME: 4-Formylaminoantipyrine
CH$NAME: N-(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)formamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₃N₃O₂
CH$EXACT_MASS: 231.1008
CH$SMILES: [H]C(=O)NC1=C(C)N(C)N(C1=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
CH$LINK: CAS 1672-58-8
CH$LINK: CHEBI 83526
CH$LINK: PUBCHEM CID:72666
CH$LINK: INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 65525
CH$LINK: COMPTOX DTXSID10168241

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 CID
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 14.603 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 235.1805
MS$FOCUSED_ION: PRECURSOR_M/Z 232.1081
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$SPLASH: splash10-0ik9-0190000000-f0e8dcd8819da8a05d13
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0603 C4H7N2+ 1 83.0604 -0.83
  94.065 C6H8N+ 1 94.0651 -1.76
  104.0493 C7H6N+ 1 104.0495 -1.75
  139.0504 C6H7N2O2+ 1 139.0502 1.35
  145.0764 C9H9N2+ 1 145.076 2.32
  146.0597 C9H8NO+ 1 146.06 -2.39
  159.0918 C10H11N2+ 1 159.0917 0.81
  173.0711 C10H9N2O+ 1 173.0709 1.01
  187.0867 C11H11N2O+ 1 187.0866 0.63
  189.0898 C10H11N3O+ 1 189.0897 0.5
  204.1133 C11H14N3O+ 1 204.1131 0.58
  214.0976 C12H12N3O+ 1 214.0975 0.32
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  83.0603 4558.3 7
  94.065 1844.6 2
  104.0493 1932.9 3
  139.0504 14214.6 23
  145.0764 3078.1 4
  146.0597 1562.7 2
  159.0918 36184.3 58
  173.0711 15604.4 25
  187.0867 53241.7 86
  189.0898 5439.6 8
  204.1133 544170.1 881
  214.0976 616364.4 999
//