ACCESSION: MSBNK-Athens_Univ-AU266701
RECORD_TITLE: 4-Formyl-antipyrine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2667

CH$NAME: 4-Formyl-antipyrine
CH$NAME: 1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carbaldehyde
CH$NAME: 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbaldehyde
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₂N₂O₂
CH$EXACT_MASS: 216.0898776
CH$SMILES: CN1N(C(=O)C(C=O)=C1C)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H12N2O2/c1-9-11(8-15)12(16)14(13(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
CH$LINK: CAS 950-81-2
CH$LINK: PUBCHEM CID:70371
CH$LINK: INCHIKEY QFYZFYDOEJZMDX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 63552
CH$LINK: COMPTOX DTXSID10241720

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.977 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 217.0971
MS$FOCUSED_ION: PRECURSOR_M/Z 217.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-014i-0090000000-c6663ebfad10beb83914
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
217.0976 C12H13N2O2+ 1 217.0972 1.86
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
217.0976 2515132 999
//