ACCESSION: MSBNK-HBM4EU-HB002417
RECORD_TITLE: Phenazone; LC-ESI-ITFT; MS2; CE: 65%; R=7500; [M+H]+
DATE: 2020.02.20
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2000 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
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$INSTRUMENT: LTQ Orbitrap XL Thermo Fisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid

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

PK$SPLASH: splash10-000i-0900000000-4d3db5706c8a65662e3b
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  56.0494 353663.9 26
  58.065 413298.9 30
  65.0385 59309.8 4
  68.0494 21450.2 2
  70.065 48388.3 4
  77.0385 78090.6 6
  81.0447 66532.2 5
  91.0542 195219.7 14
  92.0495 42060.3 3
  93.0334 41260.8 3
  94.065 31938.2 2
  95.0605 81844.1 6
  96.0682 508571.4 37
  98.0601 185395.8 14
  103.0543 70055.3 5
  104.0496 1235763.9 91
  106.0652 635809.1 47
  111.0554 46260.9 3
  115.0541 38550.7 3
  117.0699 273987.9 20
  118.0652 626445.8 46
  120.0809 572298.6 42
  129.0574 24404.2 2
  130.0652 740864.8 55
  131.073 1090544.9 80
  132.0808 537880.7 40
  133.0761 141140.3 10
  134.0964 133890.9 10
  135.0552 35745.8 3
  143.0734 28659 2
  144.081 1006465.1 74
  145.0649 416971.1 31
  146.084 1076574.5 79
  147.0918 1771070.1 131
  148.0758 131980.3 10
  149.071 111099.2 8
  159.092 44336.7 3
  160.0996 62561.9 5
  161.1075 1230127 91
  172.0758 230626.8 17
  174.079 956152.6 70
  189.1023 13550340 999
//