ACCESSION: MSBNK-HBM4EU-HB002819
RECORD_TITLE: Phenazone; LC-ESI-QFT; MS2; CE: CE75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY CE75
AC$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$SPLASH: splash10-0udi-9000000000-8d7ca3d4e41906b13d6c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0156 C4H2+ 1 50.0151 9.55
  51.0234 C4H3+ 1 51.0229 9.61
  52.0186 C3H2N+ 1 52.0182 8.21
  52.0311 C4H4+ 1 52.0308 5.96
  53.0025 C3HO+ 1 53.0022 6.41
  53.0391 C4H5+ 1 53.0386 10.67
  53.9977 C2NO+ 1 53.9974 4.87
  54.0342 C3H4N+ 1 54.0338 7.37
  55.0181 C3H3O+ 1 55.0178 4.15
  55.0421 C3H5N+ 1 55.0417 7.79
  56.0497 C3H6N+ 1 56.0495 4.37
  58.0654 C3H8N+ 1 58.0651 3.92
  62.0152 C5H2+ 1 62.0151 1.06
  63.0233 C5H3+ 1 63.0229 5.47
  64.031 C5H4+ 1 64.0308 4.08
  65.0024 C4HO+ 1 65.0022 2.53
  65.0386 C5H5+ 1 65.0386 0.93
  66.0214 C3H2N2+ 1 66.0212 2.37
  66.0463 C5H6+ 1 66.0464 -0.8
  67.0183 C4H3O+ 1 67.0178 6.33
  74.0151 C6H2+ 1 74.0151 0.37
  75.0232 C6H3+ 1 75.0229 3.76
  76.0306 C6H4+ 1 76.0308 -1.49
  77.0385 C6H5+ 1 77.0386 -1.25
  78.0341 C5H4N+ 1 78.0338 2.89
  78.0465 C6H6+ 1 78.0464 1.22
  81.0337 C5H5O+ 1 81.0335 2.16
  89.0383 C7H5+ 1 89.0386 -2.85
  90.0465 C7H6+ 1 90.0464 1.12
  91.0542 C7H7+ 1 91.0542 -0.39
  95.0491 C6H7O+ 1 95.0491 -0.83
  97.0076 C8H+ 1 97.0073 3.55
  102.0467 C8H6+ 1 102.0464 2.48
  103.0535 C8H7+ 1 103.0542 -7.52
  104.0489 C7H6N+ 1 104.0495 -5.16
  105.0446 C6H5N2+ 1 105.0447 -0.95
  115.0548 C9H7+ 1 115.0542 5.07
  130.0647 C9H8N+ 1 130.0651 -3.26
  131.0596 C8H7N2+ 1 131.0604 -6.09
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  50.0156 147889.2 429
  51.0234 344023.2 999
  52.0186 5819.5 16
  52.0311 7175.6 20
  53.0025 37129 107
  53.0391 37979.8 110
  53.9977 7247.1 21
  54.0342 17599 51
  55.0181 7217.5 20
  55.0421 3044 8
  56.0497 214636.9 623
  58.0654 8901.9 25
  62.0152 5170.7 15
  63.0233 38499.3 111
  64.031 2544.4 7
  65.0024 8009.6 23
  65.0386 61336.6 178
  66.0214 3872.9 11
  66.0463 7912.5 22
  67.0183 3846.5 11
  74.0151 6692.3 19
  75.0232 10310.2 29
  76.0306 6264.5 18
  77.0385 54692.8 158
  78.0341 3483.5 10
  78.0465 20516.6 59
  81.0337 4683.4 13
  89.0383 39165.9 113
  90.0465 6162.7 17
  91.0542 24818 72
  95.0491 143309.8 416
  97.0076 4122.5 11
  102.0467 6339 18
  103.0535 5203.5 15
  104.0489 13289.9 38
  105.0446 38376.3 111
  115.0548 14205.6 41
  130.0647 4282.2 12
  131.0596 5213.1 15
//