ACCESSION: MSBNK-HBM4EU-HB002735
RECORD_TITLE: Phenazone; ESI-QTOF; MS2; CE: 35eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$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$SPLASH: splash10-0pc9-2900000000-1ac165119f8bc86b78f1
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  50.0177 19 5
  51.0253 68.6 17
  53.0409 10 3
  54.036 18 5
  55.0199 42.9 11
  56.0162 3 1
  56.0519 2123 541
  56.0632 166.3 42
  57.059 3.5 1
  58.0672 813.1 207
  63.0244 2.7 1
  65.0399 288.9 74
  66.0476 2.5 1
  67.0191 8.6 2
  68.0506 44 11
  69.0584 72.1 18
  70.0661 21.7 6
  77.0395 2037.3 519
  78.047 41.1 10
  79.0548 168.2 43
  80.05 15.4 4
  81.0453 147.4 38
  82.0292 9.6 2
  83.0607 10.5 3
  84.0448 4.8 1
  86.0603 13.2 3
  89.0387 15.4 4
  90.0465 16.2 4
  91.0543 402.8 103
  92.0496 96.1 24
  93.0336 43.7 11
  93.0573 53.1 14
  94.0651 72.4 18
  95.0603 221.4 56
  96.0446 37.2 9
  96.0681 340.1 87
  97.0396 2.9 1
  98.0598 253.4 65
  101.0383 10.3 3
  102.046 56.6 14
  103.0539 361.5 92
  104.0493 2349.9 599
  105.057 103.6 26
  105.0692 103.2 26
  106.0648 2224.4 567
  107.0599 38.7 10
  108.0679 2.3 1
  111.0548 29.1 7
  112.0624 8.3 2
  113.0702 17.2 4
  115.0536 635 162
  116.0488 35.9 9
  117.0577 557.4 142
  117.0681 706 180
  118.0644 1002.6 255
  119.0719 42 11
  120.08 581.4 148
  121.0752 22.3 6
  127.0533 67.7 17
  128.0487 137 35
  128.0608 32.6 8
  129.0563 270.1 69
  130.0642 2011.1 512
  131.0705 1222.4 311
  132.0437 42.8 11
  132.0679 449.3 114
  133.0512 194.3 49
  134.0464 47.3 12
  134.0953 114.3 29
  135.0543 25.1 6
  143.0717 148.6 38
  144.0796 977 249
  145.0741 722 184
  146.0829 933 238
  147.0905 1715.5 437
  148.0742 46.9 12
  149.0698 91.3 23
  157.051 153.2 39
  158.0587 44.7 11
  159.0903 73.9 19
  160.0982 49.9 13
  161.106 333.5 85
  162.09 10.4 3
  172.0743 129.3 33
  173.0695 118.7 30
  174.0773 611.4 156
  189.1023 3922.2 999
//