ACCESSION: MSBNK-HBM4EU-HB002420
RECORD_TITLE: Phenazone; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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$SPLASH: splash10-0f81-1900000000-c295c7031e347b43c9a5
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  56.0494 643496.3 176
  57.2346 40800.7 11
  57.2565 42813.3 12
  58.065 580903.7 159
  65.0385 159188.4 44
  68.0494 19848.8 5
  69.0571 45556.5 12
  70.0651 26668.4 7
  77.0385 305132 83
  79.0539 45801.2 13
  81.0448 135993.7 37
  91.0541 334777.4 92
  92.0494 99956.2 27
  93.057 40537.7 11
  94.0652 52934.9 14
  95.049 71958.2 20
  95.0605 183234.1 50
  96.0682 614976 168
  98.0601 348697.8 95
  103.0543 160686 44
  104.0496 2037746.9 557
  106.0652 1557635.9 426
  111.055 40234.5 11
  115.0542 143167.6 39
  117.0699 634912.5 174
  118.0652 881572.1 241
  120.0809 694674.3 190
  129.0574 118369.4 32
  130.0652 1052803.4 288
  131.073 1120718.1 307
  132.0442 44705.4 12
  132.0808 503561.4 138
  133.0522 179826.1 49
  134.0963 139810.8 38
  135.0553 22518.9 6
  143.073 63184.4 17
  144.081 950126 260
  145.0648 369193.1 101
  145.0764 309102.5 85
  146.084 978587.8 268
  147.0917 1751174.3 479
  148.0753 63790.8 17
  149.0709 125039.3 34
  157.0523 156518.2 43
  158.0604 50074.9 14
  159.0921 59035 16
  160.0998 56982.1 16
  161.1075 552843.6 151
  172.0758 160693.3 44
  173.0711 74274 20
  174.0789 778058.2 213
  189.1023 3652701 999
//