ACCESSION: MSBNK-HBM4EU-HB002418
RECORD_TITLE: Phenazone; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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$SPLASH: splash10-000i-1900000000-6717990686305da0ce07
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  56.0493 596077.7 51
  58.065 708385.5 60
  65.0385 106172.4 9
  68.0494 23975.9 2
  70.0651 44525.1 4
  77.0384 161825.8 14
  81.0445 123742.2 10
  91.0542 338901.6 29
  92.0493 90840.1 8
  93.0333 69796.4 6
  94.0652 34209.3 3
  95.0603 130018.8 11
  96.0682 831044.3 71
  98.06 284626 24
  103.0543 119679.5 10
  104.0496 2028298.8 172
  106.0652 1251176.8 106
  111.0557 64520.7 5
  115.0542 89556.5 8
  117.0698 517743.7 44
  118.0651 970531.1 82
  120.0808 840971.5 71
  129.0574 55571 5
  130.0651 1140694.3 97
  131.0729 1549486.5 131
  132.0808 661316.8 56
  133.0521 177994.3 15
  134.0964 214417.5 18
  135.0553 50236.4 4
  143.0733 24835.6 2
  144.0809 1288141.6 109
  145.0647 503353.5 43
  146.0839 1399000.9 119
  147.0917 2334710.4 198
  148.0759 143349.3 12
  149.0709 191006.8 16
  157.0525 183635 16
  159.0917 54782 5
  160.0995 79123 7
  161.1074 1281464.6 109
  172.0758 299958.3 25
  174.0788 1249375 106
  189.1023 11776003 999
//