ACCESSION: MSBNK-HBM4EU-HB002738
RECORD_TITLE: Phenazone; ESI-QTOF; MS2; CE: 50eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$SPLASH: splash10-056r-9700000000-40ae4b0c43b2c65ff88f
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  50.0177 69.7 18
  51.0254 286.5 76
  52.0328 4.4 1
  53.0407 10.2 3
  54.036 30.3 8
  55.0199 21.5 6
  56.0157 3.5 1
  56.0519 1806 478
  57.0592 4.3 1
  58.0671 206 55
  62.0167 2.5 1
  63.0245 10.5 3
  64.032 3.5 1
  65.04 304.1 81
  66.0476 7.8 2
  67.019 13.3 4
  68.0507 28.6 8
  69.0584 32 8
  70.0661 4.8 1
  74.0158 2.8 1
  75.0237 6.5 2
  76.0314 7.1 2
  77.0396 3772.9 999
  78.047 99.1 26
  79.0549 200.1 53
  80.0501 25.6 7
  81.0453 84.5 22
  82.0292 17.6 5
  83.0608 12.1 3
  86.0602 2.3 1
  89.0388 57.5 15
  90.0465 48.9 13
  91.0543 350.5 93
  92.0497 60.9 16
  93.0574 57.3 15
  94.0652 37 10
  95.0604 113.1 30
  96.0681 30.6 8
  98.0599 82.3 22
  101.0384 26.9 7
  102.0461 121.3 32
  103.0539 255.3 68
  104.0493 814.6 216
  105.0333 16.8 4
  105.0569 32.9 9
  105.0693 26 7
  106.0525 23.6 6
  106.0648 683.9 181
  107.0599 12.5 3
  111.0549 4.8 1
  112.0625 2.8 1
  113.0704 7.4 2
  114.0459 2.1 1
  115.0537 594.6 157
  116.049 37.6 10
  116.0611 32.1 9
  117.0569 292 77
  117.0683 126.6 34
  118.0644 260.2 69
  119.0597 23.3 6
  119.072 20 5
  120.08 71.8 19
  121.0752 3.9 1
  128.0487 156.3 41
  129.0564 125.1 33
  130.0642 821.8 218
  131.0595 714.1 189
  132.0673 217.2 58
  133.0512 38.5 10
  134.0464 20.9 6
  143.0718 64 17
  144.0796 112.8 30
  145.0749 323.7 86
  146.0827 54.5 14
  147.0905 107 28
  149.0699 5.7 2
  159.0905 20.7 5
  160.0983 3.5 1
  161.1062 3.7 1
  174.0774 16.4 4
  189.1023 11.5 3
//