ACCESSION: MSBNK-HBM4EU-HB002734
RECORD_TITLE: Phenazone; ESI-QTOF; MS2; CE: 30eV; R=15000; [M+H]+
DATE: 2020.02.20
AUTHORS: Herbert Oberacher, Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
LICENSE: CC0
COPYRIGHT: Copyright (c) 2020 by Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
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)

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$INSTRUMENT: TripleTOF 5600+SCIEX
AC$INSTRUMENT_TYPE: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: FLOW_RATE 20 uL/min
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

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

PK$SPLASH: splash10-000i-1900000000-7abc127b9e4dac56a1f3
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  51.0254 37.6 1
  55.0199 41.9 2
  56.0519 1690.6 63
  58.0672 1023.3 38
  65.04 196.4 7
  68.0506 45.4 2
  69.0584 61 2
  70.0661 34.1 1
  77.0395 1137.7 42
  78.047 21 1
  79.0548 105.8 4
  81.0452 124.4 5
  86.0602 20.7 1
  91.0543 377.7 14
  92.0495 84.4 3
  93.0335 62.1 2
  94.065 66.9 2
  95.0603 199.3 7
  96.0681 508.3 19
  98.0598 266 10
  102.046 31.7 1
  103.0539 302.2 11
  104.0493 2662.1 99
  105.0692 124.1 5
  106.0648 2007.6 75
  107.0599 37.1 1
  111.0547 61 2
  113.0702 15 1
  115.0536 464.8 17
  116.0489 27.1 1
  117.0684 768.9 29
  118.0644 1291.1 48
  119.0719 35.2 1
  120.08 874.2 33
  121.0751 25 1
  128.0602 33.3 1
  129.0564 206.9 8
  130.0642 2247.5 84
  131.0712 2074.2 77
  132.0792 723.5 27
  133.0512 233.5 9
  134.0953 176.5 7
  135.0543 49.2 2
  143.0717 138.9 5
  144.0796 1744.1 65
  145.0704 649.6 24
  146.0831 1729.6 64
  147.0906 2967.8 110
  148.0743 113.1 4
  149.0697 152.1 6
  159.0903 86.5 3
  160.0982 81.4 3
  161.106 993.7 37
  162.09 25.5 1
  172.0743 286.9 11
  174.0773 1282.3 48
  189.1023 26865 999
//