ACCESSION: MSBNK-HBM4EU-HB002737
RECORD_TITLE: Phenazone; ESI-QTOF; MS2; CE: 45eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$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$SPLASH: splash10-057i-8900000000-73e0b22637ef77f8b5ce
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  50.0177 49.2 12
  51.0255 186.8 47
  52.0328 2.9 1
  53.0408 11.8 3
  54.036 29 7
  55.02 30.2 8
  55.0437 22.2 6
  56.0164 3.8 1
  56.052 2293.7 582
  56.0689 21.1 5
  57.0592 4.6 1
  58.0671 364.1 92
  63.0244 7.1 2
  64.032 2.1 1
  65.04 351.5 89
  66.0476 6 2
  67.0191 13.1 3
  68.0506 36.8 9
  69.0584 52.5 13
  70.0662 7.7 2
  73.0476 2.1 1
  74.0159 2.1 1
  75.0237 5 1
  76.0315 4.6 1
  77.0396 3939.1 999
  78.047 90 23
  79.0549 243.9 62
  80.0502 24.7 6
  81.0453 123.5 31
  82.0292 15.8 4
  83.0608 12.6 3
  84.0449 2.2 1
  86.0602 4.5 1
  89.0388 41.6 11
  90.0466 41.4 10
  91.0544 423.1 107
  92.0497 80.1 20
  93.0574 64.7 16
  94.0652 55.2 14
  95.0604 168.1 43
  96.0681 82.2 21
  97.0395 2.7 1
  98.0599 142 36
  101.0384 23.1 6
  102.0461 115.7 29
  103.0539 352.9 90
  104.0493 1262.2 320
  105.0333 29.8 8
  105.057 58.1 15
  105.0692 48.8 12
  106.0504 23.9 6
  106.0649 1305.2 331
  107.0599 24.3 6
  108.0677 2.5 1
  111.0548 7.6 2
  112.0627 4.1 1
  113.0704 12.8 3
  114.0456 2 1
  115.0537 755.2 192
  116.049 42.7 11
  116.0611 40.6 10
  117.0568 465.1 118
  118.0644 444.6 113
  119.0597 29.8 8
  119.0721 31.8 8
  120.0801 168.7 43
  121.0754 8.8 2
  127.0534 42.9 11
  128.0488 176.3 45
  129.0564 216.3 55
  130.0643 1261.3 320
  131.0599 878.3 223
  132.0437 40.5 10
  132.0674 353.7 90
  133.0513 79.5 20
  134.0464 36.8 9
  135.0542 4.6 1
  143.0718 104.5 26
  144.0797 247 63
  145.0749 521.3 132
  146.0828 169.9 43
  147.0907 315.8 80
  148.0741 4.5 1
  149.0698 17.9 5
  159.0905 37.1 9
  160.0983 10.4 3
  161.106 20.8 5
  173.0696 57.9 15
  174.0774 72.3 18
  189.1023 91 23
//