ACCESSION: MSBNK-HBM4EU-HB002736
RECORD_TITLE: Phenazone; ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$SPLASH: splash10-0a7i-5900000000-1fa297ea1492c990c581
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  50.0176 32.6 10
  51.0254 118.3 37
  52.0329 1.7 1
  53.0408 10.6 3
  54.0359 25.5 8
  55.0199 38.1 12
  55.0436 23.9 8
  56.0155 3.6 1
  56.052 2407.5 757
  57.0593 4.5 1
  58.0305 9.4 3
  58.0671 622.9 196
  63.0245 4.5 1
  65.04 346.4 109
  66.0476 4.1 1
  67.019 11.9 4
  68.0505 42.3 13
  69.0584 69.7 22
  70.0661 14.1 4
  71.0373 1.6 1
  73.0476 2.1 1
  75.0237 3.2 1
  76.0315 2.4 1
  77.0396 3179.1 999
  78.047 64 20
  79.0549 229.2 72
  80.05 21.6 7
  81.0453 149.9 47
  82.0291 13.5 4
  83.0608 11.9 4
  84.0446 3.5 1
  86.0603 7 2
  89.0387 25.4 8
  90.0465 28.9 9
  91.0543 432 136
  92.0496 95.5 30
  93.0335 27.2 9
  93.0573 62.7 20
  94.0651 71.7 23
  95.0603 212.7 67
  96.0444 21.1 7
  96.0681 184.2 58
  97.0392 3 1
  98.0598 204.3 64
  101.0383 15.5 5
  102.046 88.2 28
  103.0539 396.9 125
  104.0492 1832.5 576
  105.0331 46.5 15
  105.0569 87.8 28
  105.0691 76 24
  106.0501 18.7 6
  106.0648 1964.6 617
  107.0599 33.7 11
  108.0676 2.7 1
  111.0548 15.4 5
  112.0626 6.7 2
  113.0703 16.4 5
  114.0457 1.7 1
  115.0536 788.2 248
  116.0489 41.6 13
  116.061 39.4 12
  117.0575 544.3 171
  117.0684 517.5 163
  118.0644 721.5 227
  119.0719 43.5 14
  120.08 345.6 109
  121.0752 16.8 5
  127.0533 60.5 19
  128.0487 164.1 52
  129.0563 282.4 89
  130.0642 1743.1 548
  131.0605 927.1 291
  132.0436 46 14
  132.0674 470.4 148
  133.0511 142.2 45
  133.0749 60.8 19
  134.0953 64.5 20
  135.0542 11.7 4
  143.0717 138.5 44
  144.0796 509.6 160
  145.0745 694.4 218
  146.0591 20.1 6
  146.0827 437.5 137
  147.0905 838.3 263
  148.0741 16 5
  149.0698 48 15
  157.051 83.7 26
  159.0539 51.9 16
  159.0904 55.3 17
  160.0982 25.1 8
  161.1059 94.7 30
  162.0902 3.6 1
  172.0742 48.7 15
  173.0694 96.3 30
  174.0773 242.1 76
  189.1023 585.8 184
//