ACCESSION: MSBNK-Athens_Univ-AU265202
RECORD_TITLE: Phenazone; 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 2652

CH$NAME: Phenazone
CH$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$SMILES: CN1N(C(=O)C=C1C)C1=CC=CC=C1
CH$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 4.687 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$FOCUSED_ION: BASE_PEAK 189.1017
MS$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 2.10.1

PK$SPLASH: splash10-000i-0900000000-3d2ff31f0c35040daf5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0643 C8H8N+ 1 118.0651 -7.18
  120.0798 C8H10N+ 1 120.0808 -7.89
  130.0641 C9H8N+ 1 130.0651 -7.56
  131.0717 C9H9N+ 1 131.073 -9.45
  132.0792 C9H10N+ 1 132.0808 -11.92
  144.0798 C10H10N+ 1 144.0808 -7
  145.0638 C10H9O+ 1 145.0648 -7.14
  146.0827 C9H10N2+ 1 146.0838 -8.02
  147.0905 C9H11N2+ 1 147.0917 -8.21
  148.0938 C8[13]CH11N2+ 1 148.0956 -11.73
  149.0696 C8H9N2O+ 1 149.0709 -8.74
  161.1062 C10H13N2+ 1 161.1073 -7.15
  172.0742 C11H10NO+ 1 172.0757 -8.55
  174.0776 C10H10N2O+ 1 174.0788 -6.72
  189.1016 C11H13N2O+ 1 189.1022 -3.39
  190.1047 C10[13]CH13N2O+ 1 190.1061 -7.74
  191.1075 C9[13]C2H13N2O+ 1 191.1095 -10.28
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  118.0643 19132 9
  120.0798 22548 11
  130.0641 55588 28
  131.0717 59584 30
  132.0792 34144 17
  144.0798 67740 34
  145.0638 24944 12
  146.0827 70276 35
  147.0905 122736 62
  148.0938 10020 5
  149.0696 10316 5
  161.1062 100328 51
  172.0742 20048 10
  174.0776 81056 41
  189.1016 1954888 999
  190.1047 235268 120
  191.1075 13496 6
//