ACCESSION: MSBNK-HBM4EU-HB002008
RECORD_TITLE: Phenazone; LC-ESI-QFT; MS2; CE: 80%; R=30000; [M+H]+
DATE: 2020.02.20
AUTHORS: Annelaure Damont, Kathleen Rousseau, Laboratoire d Etude du Metabolisme des Medicaments, CEA, Universite Paris Saclay, Paris, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2020 by Laboratoire d Etude du Metabolisme des Medicaments, CEA, Universite Paris Saclay, Paris, France
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: Flow Injection

CH$NAME: Phenazone
CH$NAME: 1,5-Dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₂N₂O
CH$EXACT_MASS: 188.095
CH$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$LINK: COMPTOX DTXSID6021117
CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2206

AC$INSTRUMENT: Orbitrap Fusion Tribrid Thermo Fisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5
AC$CHROMATOGRAPHY: FLOW_RATE 100 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 189.1023
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a6r-9200000000-b73f7c83c85aa6f0780e
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  51.0231 9026115.2 116
  54.034 1779793 23
  55.0181 1201647.1 15
  55.042 916024.3 12
  56.0497 77530624 999
  58.0654 9638917.3 124
  65.0388 10668601.5 137
  68.0498 971846.4 13
  69.0575 802829.6 10
  70.0654 108387.8 1
  77.0388 47880509.9 617
  78.0466 3341647.4 43
  79.0544 5596703.2 72
  80.0497 822910 11
  81.0449 2180006.1 28
  89.0387 1195212.1 15
  90.0466 1417259.8 18
  91.0544 7984026.1 103
  92.0498 1307786.6 17
  93.0575 1306003.4 17
  94.0654 691030.5 9
  95.0494 12099739.3 156
  96.0688 119087 2
  98.0602 864621.5 11
  102.0466 1797314.9 23
  103.0545 3471588.8 45
  104.0497 8769799 113
  105.045 6240905.1 80
  106.0653 6412170.3 83
  115.0544 5223160.6 67
  117.0575 2723340.7 35
  118.0653 2491524.1 32
  120.0816 380055.1 5
  128.0497 1058913.3 14
  129.0575 872452.1 11
  130.0654 5409776.8 70
  131.0606 4882878.7 63
  132.0684 1449280 19
  133.0528 126297.4 2
  144.0811 526898.1 7
  145.0762 1577515.6 20
  146.0845 84353.3 1
  147.0925 210030.5 3
//