ACCESSION: MSBNK-HBM4EU-HB002820
RECORD_TITLE: Phenazone; LC-ESI-QFT; MS2; CE: CE90; R=17500; [M+H]+
DATE: 2019.09.23
AUTHORS: Kondic T, Singh R, Elapavalore A, Krier J, Mohammed Taha H, Narayanan M, Schymanski E
LICENSE: CC0
COPYRIGHT: Copyright (c) by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 standard compound
COMMENT: INTERNAL_ID 347
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Phenazone
CH$NAME: Antipyrine
CH$NAME: 1,5-dimethyl-2-phenylpyrazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₂N₂O
CH$EXACT_MASS: 188.0950
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: CHEBI 31225
CH$LINK: KEGG D01776
CH$LINK: PUBCHEM CID:2206
CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2121

AC$INSTRUMENT: Q Exactive Thermo Fisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY CE90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC BEH C18 1.7 um, 2.1 x 150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 2 min, 0/100 at 15 min, 0/100 at 20 min, 90/10 at 21 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.045 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 223.0628
MS$FOCUSED_ION: PRECURSOR_M/Z 189.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.11.3.1

PK$SPLASH: splash10-0udi-9000000000-f198b3129b794a99f9f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0156 C4H2+ 1 50.0151 9.39
  51.0234 C4H3+ 1 51.0229 9.65
  52.0186 C3H2N+ 1 52.0182 8.25
  52.0311 C4H4+ 1 52.0308 5.99
  53.0025 C3HO+ 1 53.0022 6.31
  53.0392 C4H5+ 1 53.0386 11.66
  53.9977 C2NO+ 1 53.9974 4.9
  54.0342 C3H4N+ 1 54.0338 7.73
  55.0181 C3H3O+ 1 55.0178 4.19
  56.0497 C3H6N+ 1 56.0495 4.31
  62.0152 C5H2+ 1 62.0151 1.61
  63.0233 C5H3+ 1 63.0229 6.58
  64.031 C5H4+ 1 64.0308 4.12
  65.0023 C4HO+ 1 65.0022 1.33
  65.0387 C5H5+ 1 65.0386 1.66
  66.0214 C3H2N2+ 1 66.0212 2.41
  66.0469 C5H6+ 1 66.0464 6.94
  67.0177 C4H3O+ 1 67.0178 -1.4
  74.0151 C6H2+ 1 74.0151 -0.12
  75.0231 C6H3+ 1 75.0229 1.97
  76.0306 C6H4+ 1 76.0308 -1.46
  77.0387 C6H5+ 1 77.0386 1.24
  78.0341 C5H4N+ 1 78.0338 2.92
  78.0465 C6H6+ 1 78.0464 1
  81.0337 C5H5O+ 1 81.0335 2.19
  89.0384 C7H5+ 1 89.0386 -1.82
  91.0543 C7H7+ 1 91.0542 1.11
  95.0491 C6H7O+ 1 95.0491 0.01
  105.0448 C6H5N2+ 1 105.0447 0.97
  115.0538 C9H7+ 1 115.0542 -3.87
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  50.0156 249346 685
  51.0234 363394.1 999
  52.0186 7511 20
  52.0311 6616.6 18
  53.0025 59390.1 163
  53.0392 12433.7 34
  53.9977 7751.8 21
  54.0342 18456.2 50
  55.0181 3647.1 10
  56.0497 89572.3 246
  62.0152 12549.2 34
  63.0233 59268.5 162
  64.031 3932.8 10
  65.0023 18239.5 50
  65.0387 32735.9 89
  66.0214 6806.7 18
  66.0469 2973.1 8
  67.0177 2509.5 6
  74.0151 18242.1 50
  75.0231 16859.5 46
  76.0306 3179.9 8
  77.0387 31899.3 87
  78.0341 2439 6
  78.0465 6334.4 17
  81.0337 5148.3 14
  89.0384 29809.3 81
  91.0543 8547.6 23
  95.0491 52154.1 143
  105.0448 11722.6 32
  115.0538 5821.6 16
//