ACCESSION: MSBNK-HBM4EU-HB002007
RECORD_TITLE: Phenazone; LC-ESI-QFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$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$SPLASH: splash10-0a4i-7900000000-799c7f8968b7da774e2b
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  54.034 184423.2 5
  55.018 1694809.2 50
  55.0544 887455.9 26
  56.0496 34013872 999
  58.0653 26979327.1 792
  65.0388 3131895.3 92
  68.0497 1011810.7 30
  69.0575 1187934.5 35
  70.0653 850074.7 25
  77.0388 4830480 142
  79.0544 929837.2 27
  81.0449 1841034.8 54
  86.0603 384050.6 11
  91.0544 4387517.4 129
  92.0497 1074600.3 32
  93.0337 912966.3 27
  94.0653 776298.6 23
  95.0606 1858994.2 55
  96.0684 7537338 221
  98.0603 2908526.2 85
  103.0545 1669366.8 49
  104.0497 17926773.1 527
  105.0575 881435.5 26
  106.0654 11194101.3 329
  111.0555 490310 14
  115.0544 1147764.1 34
  117.0701 4710751.2 138
  118.0653 7315261.4 215
  120.0809 5434974.6 160
  129.0575 598984.3 18
  130.0653 7595909.9 223
  131.0731 9021057.1 265
  132.0809 3508156.7 103
  133.0524 1138172.2 33
  134.0966 1070790.7 31
  143.0731 435989.8 13
  144.0809 6103075 179
  145.0651 2575088.2 76
  146.084 6363009 187
  147.0919 9971846.9 293
  148.0758 481976.6 14
  149.0711 680583.6 20
  157.0524 867659.9 25
  161.1075 2700871.5 79
  172.0759 819156.1 24
  174.079 2878594 85
  189.1023 12730541.9 374
//