ACCESSION: MSBNK-HBM4EU-HB002419
RECORD_TITLE: Phenazone; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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$SPLASH: splash10-000i-1900000000-106d0a7dce8002eb0747
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  56.0494 631003.8 95
  58.065 622099.1 94
  65.0385 137507.9 21
  68.0493 36980 6
  70.0651 49550.1 7
  77.0384 243773.1 37
  81.0446 118503.3 18
  91.0542 322839.4 49
  92.0494 84279 13
  93.0334 62764.4 9
  94.0652 64331.5 10
  95.0604 156167.2 23
  96.0682 703449.7 106
  98.0601 344998.2 52
  103.0544 138258.3 21
  104.0496 2106989.2 317
  106.0652 1400870.1 211
  111.0555 44476.9 7
  115.0541 113496.5 17
  117.0699 601726.6 91
  118.0652 907022.3 136
  120.0808 749148.5 113
  129.0573 86005.5 13
  130.0652 1122979 169
  131.0604 164826.2 25
  131.073 1351771.5 203
  132.0808 606799.8 91
  133.0522 196374.4 30
  134.0964 170536.9 26
  135.0555 37730.3 6
  143.073 60931.6 9
  144.0809 1125482.4 169
  145.0648 488741.4 74
  145.0765 283249.8 43
  146.084 1209575.5 182
  147.0917 2084930 314
  148.0757 97021.8 15
  149.071 155523.1 23
  157.0523 182994.1 28
  159.0919 71901.5 11
  160.0996 64909.2 10
  161.1075 855466.8 129
  172.0758 220505.4 33
  173.071 71297.2 11
  174.079 1020784.3 154
  189.1023 6640327.5 999
//