ACCESSION: MSBNK-HBM4EU-HB002816
RECORD_TITLE: Phenazone; LC-ESI-QFT; MS2; CE: CE30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY CE30
AC$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$SPLASH: splash10-0a4i-7900000000-006b97a298ec6536f4ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0156 C4H2+ 1 50.0151 9.02
  51.0233 C4H3+ 1 51.0229 8.18
  53.0025 C3HO+ 1 53.0022 6.18
  53.0392 C4H5+ 1 53.0386 11.31
  54.0342 C3H4N+ 1 54.0338 7.27
  55.0184 C3H3O+ 1 55.0178 10.81
  55.0421 C3H5N+ 1 55.0417 7.53
  55.0545 C4H7+ 1 55.0542 4.29
  56.0497 C3H6N+ 1 56.0495 4.16
  58.0653 C3H8N+ 1 58.0651 3.75
  65.0386 C5H5+ 1 65.0386 0.43
  67.0182 C4H3O+ 1 67.0178 6.07
  67.0547 C5H7+ 1 67.0542 6.98
  68.0495 C4H6N+ 1 68.0495 -0.19
  69.0574 C4H7N+ 1 69.0573 1.52
  70.0652 C4H8N+ 1 70.0651 0.62
  77.0383 C6H5+ 1 77.0386 -3.11
  78.0465 C6H6+ 1 78.0464 0.71
  79.0542 C6H7+ 1 79.0542 -0.71
  80.0497 C5H6N+ 1 80.0495 2.84
  81.0336 C5H5O+ 1 81.0335 1.9
  81.0447 C4H5N2+ 1 81.0447 -0.73
  82.0288 C4H4NO+ 1 82.0287 0.64
  89.0386 C7H5+ 1 89.0386 -0.2
  91.0541 C7H7+ 1 91.0542 -0.89
  92.0496 C6H6N+ 1 92.0495 1.29
  93.0574 C6H7N+ 1 93.0573 1.54
  94.0652 C6H8N+ 1 94.0651 1.26
  95.049 C6H7O+ 1 95.0491 -1.1
  95.0602 C5H7N2+ 1 95.0604 -1.92
  96.0441 C5H6NO+ 1 96.0444 -2.87
  96.068 C5H8N2+ 1 96.0682 -1.66
  97.0076 C8H+ 1 97.0073 3.29
  98.06 C5H8NO+ 1 98.06 -0.35
  102.0466 C8H6+ 1 102.0464 2.22
  103.0541 C8H7+ 1 103.0542 -0.81
  104.0498 C7H6N+ 1 104.0495 3.04
  105.0336 C7H5O+ 1 105.0335 0.67
  105.0445 C6H5N2+ 1 105.0447 -1.76
  105.0571 C7H7N+ 1 105.0573 -2.37
  105.07 C8H9+ 1 105.0699 1.57
  106.0651 C7H8N+ 1 106.0651 -0.32
  115.0546 C9H7+ 1 115.0542 3.54
  117.0581 C8H7N+ 1 117.0573 6.61
  117.0701 C9H9+ 1 117.0699 1.81
  118.065 C8H8N+ 1 118.0651 -0.92
  120.0814 C8H10N+ 1 120.0808 5.04
  128.0495 C9H6N+ 1 128.0495 -0.03
  129.057 C9H7N+ 1 129.0573 -2.01
  130.0657 C9H8N+ 1 130.0651 4.45
  131.061 C8H7N2+ 1 131.0604 4.52
  131.0738 C9H9N+ 1 131.073 6.31
  132.0457 C8H6NO+ 1 132.0444 10.08
  132.0688 C8H8N2+ 1 132.0682 4.2
  132.0803 C9H10N+ 1 132.0808 -3.8
  133.0516 C8H7NO+ 1 133.0522 -4.62
  133.0766 C8H9N2+ 1 133.076 4.02
  134.0473 C7H6N2O+ 1 134.0475 -0.9
  134.097 C9H12N+ 1 134.0964 4.65
  135.0556 C7H7N2O+ 1 135.0553 2.19
  143.0739 C10H9N+ 1 143.073 6.38
  144.0806 C10H10N+ 1 144.0808 -1.23
  145.0655 C10H9O+ 1 145.0648 5.11
  145.0771 C9H9N2+ 1 145.076 7.66
  146.0601 C9H8NO+ 1 146.06 0.53
  146.0833 C9H10N2+ 1 146.0838 -4.08
  146.097 C10H12N+ 1 146.0964 3.69
  147.0915 C9H11N2+ 1 147.0917 -1.18
  148.0751 C9H10NO+ 1 148.0757 -4.1
  149.0716 C8H9N2O+ 1 149.0709 4.13
  157.0526 C10H7NO+ 1 157.0522 2.65
  158.0605 C10H8NO+ 1 158.06 2.74
  160.0989 C10H12N2+ 1 160.0995 -3.8
  161.1072 C10H13N2+ 1 161.1073 -0.86
  172.0772 C11H10NO+ 1 172.0757 8.49
  173.0708 C10H9N2O+ 1 173.0709 -0.79
  174.0788 C10H10N2O+ 1 174.0788 0.43
  189.1023 C11H13N2O+ 1 189.1022 0.31
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  50.0156 5579.3 7
  51.0233 14289.1 19
  53.0025 5347.9 7
  53.0392 39434.8 54
  54.0342 9845.7 13
  55.0184 23871.9 32
  55.0421 8726 12
  55.0545 4328.5 5
  56.0497 723600.3 999
  58.0653 316587.5 437
  65.0386 115233.8 159
  67.0182 4224.5 5
  67.0547 2871.4 3
  68.0495 18133.8 25
  69.0574 31227.8 43
  70.0652 6926.1 9
  77.0383 18471 25
  78.0465 10989.6 15
  79.0542 55373.8 76
  80.0497 6139 8
  81.0336 10793.9 14
  81.0447 53362.7 73
  82.0288 3517.1 4
  89.0386 3616.2 4
  91.0541 119083.5 164
  92.0496 35793.6 49
  93.0574 18384.2 25
  94.0652 23543.9 32
  95.049 273441.7 377
  95.0602 64964.4 89
  96.0441 13036.4 17
  96.068 75962.7 104
  97.0076 3700.3 5
  98.06 65945 91
  102.0466 7360.2 10
  103.0541 72267.2 99
  104.0498 327465.4 452
  105.0336 13317.3 18
  105.0445 55969.9 77
  105.0571 12869 17
  105.07 20184.2 27
  106.0651 346117.7 477
  115.0546 77739 107
  117.0581 74761.2 103
  117.0701 111516.4 153
  118.065 131578.8 181
  120.0814 73053.6 100
  128.0495 8870.3 12
  129.057 31478.2 43
  130.0657 193203.1 266
  131.061 93967.2 129
  131.0738 122356.7 168
  132.0457 6921.7 9
  132.0688 56091 77
  132.0803 40874.5 56
  133.0516 31370.9 43
  133.0766 13505.8 18
  134.0473 8047.6 11
  134.097 13723.4 18
  135.0556 3874.6 5
  143.0739 21114.2 29
  144.0806 90686.9 125
  145.0655 36455.3 50
  145.0771 70144.2 96
  146.0601 5781.3 7
  146.0833 78032.7 107
  146.097 10614.6 14
  147.0915 146759.9 202
  148.0751 5519.1 7
  149.0716 11333.4 15
  157.0526 19007.1 26
  158.0605 4621.2 6
  160.0989 3973 5
  161.1072 14205.6 19
  172.0772 9266.7 12
  173.0708 11866.4 16
  174.0788 50405.6 69
  189.1023 84948.3 117
//