ACCESSION: MSBNK-Athens_Univ-AU227302
RECORD_TITLE: Antipyrine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2273

CH$NAME: Antipyrine
CH$NAME: 1,5-dimethyl-2-phenylpyrazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₂N₂O
CH$EXACT_MASS: 188.0949630
CH$SMILES: Cc1cc(=O)n(n1C)c2ccccc2
CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
CH$LINK: CAS 60-80-0
CH$LINK: CHEBI 31225
CH$LINK: KEGG D01776
CH$LINK: PUBCHEM CID:2206
CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2121
CH$LINK: COMPTOX DTXSID6021117

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 4.752 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$FOCUSED_ION: BASE_PEAK 189.1015
MS$FOCUSED_ION: PRECURSOR_M/Z 189.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-000i-0900000000-57e5ddc52a42408dea44
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.064 C8H8N+ 1 118.0651 -9.75
  120.0799 C8H10N+ 1 120.0808 -7.04
  130.064 C9H8N+ 1 130.0651 -8.41
  131.0715 C9H9N+ 1 131.073 -10.77
  132.0791 C9H10N+ 1 132.0808 -12.51
  144.0795 C10H10N+ 1 144.0808 -8.79
  145.0634 C10H9O+ 1 145.0648 -9.55
  146.0826 C9H10N2+ 1 146.0838 -8.88
  146.0933 C10H12N+ 1 146.0964 -21.44
  147.0903 C9H11N2+ 1 147.0917 -9.29
  161.106 C10H13N2+ 1 161.1073 -8.05
  172.0746 C11H10NO+ 1 172.0757 -6.15
  174.0775 C10H10N2O+ 1 174.0788 -7.38
  189.1012 C11H13N2O+ 1 189.1022 -5.43
  190.1043 C10[13]CH13N2O+ 1 190.1061 -9.56
  191.1067 C9[13]C2H13N2O+ 1 191.1095 -14.77
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  118.064 11624 7
  120.0799 13040 8
  130.064 34072 22
  131.0715 38244 25
  132.0791 19464 12
  144.0795 43060 28
  145.0634 15728 10
  146.0826 42848 28
  146.0933 12048 7
  147.0903 70276 46
  161.106 63160 41
  172.0746 11556 7
  174.0775 43460 28
  189.1012 1510452 999
  190.1043 139732 92
  191.1067 8780 5
//