ACCESSION: MSBNK-HBM4EU-HB002416
RECORD_TITLE: Phenazone; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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$SPLASH: splash10-000i-0900000000-3c7b938c034fea5cc136
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  56.0493 390630.6 17
  58.065 428079.4 18
  65.0385 45323.1 2
  70.065 48634.9 2
  77.0384 49792.8 2
  81.0447 50997.1 2
  91.0542 223813 10
  92.0495 41756.5 2
  93.0333 27582.9 1
  94.0649 45647.3 2
  95.0606 73716.6 3
  96.0682 534010.8 23
  98.0601 155654.7 7
  103.0544 58917.7 3
  104.0496 1113113 48
  106.0652 536465.7 23
  111.0554 50811.9 2
  117.07 244911.3 11
  118.0651 613772 26
  120.0808 632369 27
  130.0652 767597.1 33
  131.073 1191693.1 51
  132.0807 556660.7 24
  133.076 154612.5 7
  134.0962 128812.9 6
  135.0552 45624.1 2
  144.0809 1107485.3 48
  145.0647 438084.3 19
  146.0839 1152901 50
  147.0917 1880131.1 81
  148.0758 149285.9 6
  149.0711 153199.8 7
  160.0995 66977.2 3
  161.1074 1642908.8 71
  172.0757 292087.1 13
  174.0789 1080319.2 47
  189.1023 23159458 999
//