ACCESSION: MSBNK-HBM4EU-HB002817
RECORD_TITLE: Phenazone; LC-ESI-QFT; MS2; CE: CE45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY CE45
AC$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$SPLASH: splash10-0a4i-9300000000-d7c8d197f6159d94f818
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0156 C4H2+ 1 50.0151 9.15
  51.0234 C4H3+ 1 51.0229 9.23
  53.0025 C3HO+ 1 53.0022 5.32
  53.0391 C4H5+ 1 53.0386 10.76
  54.0342 C3H4N+ 1 54.0338 7.46
  55.018 C3H3O+ 1 55.0178 3.59
  55.0421 C3H5N+ 1 55.0417 7.71
  56.0497 C3H6N+ 1 56.0495 4.34
  58.0654 C3H8N+ 1 58.0651 3.97
  63.0233 C5H3+ 1 63.0229 6.45
  65.0386 C5H5+ 1 65.0386 0.75
  66.0469 C5H6+ 1 66.0464 6.83
  67.0183 C4H3O+ 1 67.0178 6.26
  67.0542 C5H7+ 1 67.0542 -0.6
  68.0496 C4H6N+ 1 68.0495 1.58
  69.0575 C4H7N+ 1 69.0573 3.03
  77.0385 C6H5+ 1 77.0386 -1.2
  78.0464 C6H6+ 1 78.0464 -0.44
  79.0542 C6H7+ 1 79.0542 -0.81
  80.0497 C5H6N+ 1 80.0495 3.02
  81.0335 C5H5O+ 1 81.0335 0.06
  81.0447 C4H5N2+ 1 81.0447 -0.57
  82.0288 C4H4NO+ 1 82.0287 0.83
  89.0386 C7H5+ 1 89.0386 -0.01
  90.0343 C6H4N+ 1 90.0338 5.69
  90.0465 C7H6+ 1 90.0464 1.04
  91.0542 C7H7+ 1 91.0542 -0.02
  92.0498 C6H6N+ 1 92.0495 3.78
  93.0575 C6H7N+ 1 93.0573 2
  94.0653 C6H8N+ 1 94.0651 2.29
  95.0491 C6H7O+ 1 95.0491 -0.81
  95.0606 C5H7N2+ 1 95.0604 2.78
  96.0682 C5H8N2+ 1 96.0682 0.47
  98.0602 C5H8NO+ 1 98.06 1.95
  102.0463 C8H6+ 1 102.0464 -0.72
  103.0543 C8H7+ 1 103.0542 0.57
  104.0498 C7H6N+ 1 104.0495 3.53
  105.0446 C6H5N2+ 1 105.0447 -0.99
  105.056 C7H7N+ 1 105.0573 -11.91
  106.0651 C7H8N+ 1 106.0651 -0.31
  115.0547 C9H7+ 1 115.0542 4.15
  117.0578 C8H7N+ 1 117.0573 4.24
  117.07 C9H9+ 1 117.0699 0.67
  118.0649 C8H8N+ 1 118.0651 -1.77
  120.0805 C8H10N+ 1 120.0808 -2.34
  128.0495 C9H6N+ 1 128.0495 0.15
  129.0575 C9H7N+ 1 129.0573 1.18
  130.0658 C9H8N+ 1 130.0651 4.98
  131.0606 C8H7N2+ 1 131.0604 2.07
  131.0724 C9H9N+ 1 131.073 -4.37
  132.0443 C8H6NO+ 1 132.0444 -0.63
  132.0686 C8H8N2+ 1 132.0682 3.18
  134.0474 C7H6N2O+ 1 134.0475 -0.71
  143.0742 C10H9N+ 1 143.073 8.41
  144.0811 C10H10N+ 1 144.0808 2.25
  145.0656 C10H9O+ 1 145.0648 5.3
  145.0767 C9H9N2+ 1 145.076 4.35
  146.0601 C9H8NO+ 1 146.06 0.71
  146.0836 C9H10N2+ 1 146.0838 -1.77
  147.0921 C9H11N2+ 1 147.0917 2.66
  173.0708 C10H9N2O+ 1 173.0709 -0.6
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  50.0156 16611.9 29
  51.0234 53158.7 93
  53.0025 14056.2 24
  53.0391 76634 135
  54.0342 10426.6 18
  55.018 13136.6 23
  55.0421 5547.7 9
  56.0497 566556.5 999
  58.0654 75417.6 132
  63.0233 2424 4
  65.0386 104460.5 184
  66.0469 4263.7 7
  67.0183 2679 4
  67.0542 2955.6 5
  68.0496 8780.7 15
  69.0575 8102.6 14
  77.0385 46843.6 82
  78.0464 28151.5 49
  79.0542 53889.4 95
  80.0497 8242.1 14
  81.0335 13282.3 23
  81.0447 19707.4 34
  82.0288 3233.2 5
  89.0386 11843.5 20
  90.0343 3969.8 6
  90.0465 7360.8 12
  91.0542 85694.9 151
  92.0498 10745.7 18
  93.0575 11103.6 19
  94.0653 8144.7 14
  95.0491 356608.2 628
  95.0606 20715.7 36
  96.0682 4264.9 7
  98.0602 12183.1 21
  102.0463 21034.4 37
  103.0543 42128.3 74
  104.0498 100473.1 177
  105.0446 80961.6 142
  105.056 4434.7 7
  106.0651 84006.3 148
  115.0547 61242.9 107
  117.0578 37789.4 66
  117.07 15223.7 26
  118.0649 27820 49
  120.0805 3578.4 6
  128.0495 12057.4 21
  129.0575 10488.4 18
  130.0658 69600.2 122
  131.0606 69821.4 123
  131.0724 6715.6 11
  132.0443 3816.8 6
  132.0686 24086.4 42
  134.0474 2870.9 5
  143.0742 5104.6 9
  144.0811 6338.4 11
  145.0656 4194.6 7
  145.0767 25164 44
  146.0601 6458.9 11
  146.0836 3503.2 6
  147.0921 5470 9
  173.0708 3787.4 6
//