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MassBank Record: MSBNK-Athens_Univ-AU266702

4-Formyl-antipyrine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU266702
RECORD_TITLE: 4-Formyl-antipyrine; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 3.984 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$SPLASH: splash10-014i-0090000000-b563fc78c137da69b429
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.064 C9H8N+ 1 130.0651 -9.01
  131.0714 C9H9N+ 1 131.073 -11.47
  144.0797 C10H10N+ 1 144.0808 -7.46
  147.0905 C9H11N2+ 1 147.0917 -8.1
  159.0903 C10H11N2+ 1 159.0917 -8.61
  174.0774 C10H10N2O+ 1 174.0788 -8.02
  187.0852 C11H11N2O+ 1 187.0866 -7.21
  189.1013 C11H13N2O+ 1 189.1022 -5.08
  199.085 C12H11N2O+ 1 199.0866 -7.73
  200.0568 C11H8N2O2+ 1 200.058 -6.23
  202.0722 C11H10N2O2+ 1 202.0737 -7.19
  215.0806 C12H11N2O2+ 1 215.0815 -4.35
  216.0834 C11[13]CH11N2O2+ 1 216.0854 -9.06
  217.0971 C12H13N2O2+ 1 217.0972 -0.42
  218.0997 C11[13]CH13N2O2+ 1 218.1011 -6.25
  219.1018 C10[13]C2H13N2O2+ 1 219.1044 -11.71
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  130.064 19424 7
  131.0714 16456 6
  144.0797 18376 7
  147.0905 65472 26
  159.0903 33500 13
  174.0774 21244 8
  187.0852 14024 5
  189.1013 80524 32
  199.085 14796 5
  200.0568 18948 7
  202.0722 16204 6
  215.0806 162144 64
  216.0834 20976 8
  217.0971 2501460 999
  218.0997 466624 186
  219.1018 32660 13
//

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