ACCESSION: MSBNK-HBM4EU-HB002818
RECORD_TITLE: Phenazone; LC-ESI-QFT; MS2; CE: CE60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY CE60
AC$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$SPLASH: splash10-0pba-9100000000-f090ff15053c3e8cd97f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0156 C4H2+ 1 50.0151 9.36
  51.0234 C4H3+ 1 51.0229 9.58
  52.0314 C4H4+ 1 52.0308 12.73
  53.0026 C3HO+ 1 53.0022 6.8
  53.0391 C4H5+ 1 53.0386 10.55
  53.9977 C2NO+ 1 53.9974 4.8
  54.0342 C3H4N+ 1 54.0338 6.96
  55.0181 C3H3O+ 1 55.0178 4.09
  55.0421 C3H5N+ 1 55.0417 7.72
  56.0497 C3H6N+ 1 56.0495 4.36
  58.0654 C3H8N+ 1 58.0651 4.15
  62.0156 C5H2+ 1 62.0151 8.47
  63.0233 C5H3+ 1 63.0229 5.17
  65.0386 C5H5+ 1 65.0386 0.73
  66.0469 C5H6+ 1 66.0464 6.84
  67.0183 C4H3O+ 1 67.0178 6.27
  67.0542 C5H7+ 1 67.0542 -0.59
  68.0496 C4H6N+ 1 68.0495 1.59
  75.0232 C6H3+ 1 75.0229 3.7
  76.0313 C6H4+ 1 76.0308 6.71
  77.0385 C6H5+ 1 77.0386 -0.98
  78.0464 C6H6+ 1 78.0464 0.02
  79.0541 C6H7+ 1 79.0542 -1.06
  80.0497 C5H6N+ 1 80.0495 3.03
  81.0337 C5H5O+ 1 81.0335 2.13
  81.0447 C4H5N2+ 1 81.0447 0.11
  82.0288 C4H4NO+ 1 82.0287 0.84
  89.0385 C7H5+ 1 89.0386 -0.99
  90.0351 C6H4N+ 1 90.0338 14.7
  90.0465 C7H6+ 1 90.0464 1.05
  91.0541 C7H7+ 1 91.0542 -1.21
  92.0498 C6H6N+ 1 92.0495 3.79
  93.0575 C6H7N+ 1 93.0573 2.01
  95.049 C6H7O+ 1 95.0491 -1.09
  97.0076 C8H+ 1 97.0073 3.48
  102.0466 C8H6+ 1 102.0464 1.77
  103.0543 C8H7+ 1 103.0542 1.18
  104.0499 C7H6N+ 1 104.0495 3.63
  105.0446 C6H5N2+ 1 105.0447 -1.22
  106.0656 C7H8N+ 1 106.0651 4.22
  115.0547 C9H7+ 1 115.0542 4.27
  117.0565 C8H7N+ 1 117.0573 -6.75
  118.0653 C8H8N+ 1 118.0651 1.84
  128.0495 C9H6N+ 1 128.0495 0.16
  130.0655 C9H8N+ 1 130.0651 2.99
  131.0607 C8H7N2+ 1 131.0604 2.26
  132.0688 C8H8N2+ 1 132.0682 4.4
  145.0772 C9H9N2+ 1 145.076 7.85
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  50.0156 82906.4 180
  51.0234 214389.1 466
  52.0314 3092.3 6
  53.0026 21602 47
  53.0391 78652.8 171
  53.9977 4222 9
  54.0342 18628 40
  55.0181 9811.3 21
  55.0421 4776.2 10
  56.0497 459003.6 999
  58.0654 25800.4 56
  62.0156 3132.7 6
  63.0233 15010.9 32
  65.0386 102653 223
  66.0469 9337.8 20
  67.0183 6013.1 13
  67.0542 2679.9 5
  68.0496 6244.7 13
  75.0232 6380 13
  76.0313 4624.6 10
  77.0385 90322.8 196
  78.0464 33001.7 71
  79.0541 20469.4 44
  80.0497 7789.7 16
  81.0337 12929 28
  81.0447 7887.4 17
  82.0288 8027.1 17
  89.0385 34606.9 75
  90.0351 3328.4 7
  90.0465 11977 26
  91.0541 73833.1 160
  92.0498 11849.8 25
  93.0575 9820.2 21
  95.049 324386.5 706
  97.0076 3097.7 6
  102.0466 24086.5 52
  103.0543 21860 47
  104.0499 62779.9 136
  105.0446 72235.5 157
  106.0656 13933 30
  115.0547 53329.3 116
  117.0565 12892.5 28
  118.0653 9755.9 21
  128.0495 9967.3 21
  130.0655 24622 53
  131.0607 32117.2 69
  132.0688 2966.2 6
  145.0772 6119.6 13
//