ACCESSION: MSBNK-HBM4EU-HB002415
RECORD_TITLE: Phenazone; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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$SPLASH: splash10-000i-0900000000-d4628204bd0a0c9ffb2f
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  56.0494 174454.1 8
  58.065 204715.2 9
  70.0651 25051.4 1
  77.0385 24439.9 1
  81.0449 19705.9 1
  91.0541 105234.2 5
  95.0605 28381.1 1
  96.0682 263946.2 12
  98.0601 76921.1 3
  104.0496 499579.3 22
  106.0652 197648.2 9
  111.0555 31325.6 1
  117.0699 83104.7 4
  118.0652 298533.5 13
  120.0809 314660.7 14
  130.0652 405534.5 18
  131.073 626422.1 28
  132.0808 330380.1 15
  133.076 91258.8 4
  134.0964 61111 3
  135.0557 27090 1
  144.0809 628415.4 28
  145.0649 225123.3 10
  146.084 631110.8 28
  147.0918 1062308.3 47
  148.0759 93818.4 4
  149.0711 71552.9 3
  159.0921 24892.9 1
  160.0996 33001.8 1
  161.1075 1187203.1 52
  174.079 618267.9 27
  189.1023 22650496 999
//