ACCESSION: MSBNK-HBM4EU-HB002815
RECORD_TITLE: Phenazone; LC-ESI-QFT; MS2; CE: CE15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY CE15
AC$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$SPLASH: splash10-000i-0900000000-eb24f0e051e9cec264eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0181 C3H3O+ 1 55.0178 3.93
  55.0545 C4H7+ 1 55.0542 4.33
  56.0498 C3H6N+ 1 56.0495 5.79
  58.0655 C3H8N+ 1 58.0651 5.78
  65.0386 C5H5+ 1 65.0386 1.1
  70.0652 C4H8N+ 1 70.0651 0.66
  77.0386 C6H5+ 1 77.0386 0.19
  91.0544 C7H7+ 1 91.0542 1.36
  95.0492 C6H7O+ 1 95.0491 0.58
  95.0606 C5H7N2+ 1 95.0604 2.63
  96.0441 C5H6NO+ 1 96.0444 -3.2
  96.0683 C5H8N2+ 1 96.0682 1.56
  98.0602 C5H8NO+ 1 98.06 1.81
  103.0544 C8H7+ 1 103.0542 1.89
  104.0491 C7H6N+ 1 104.0495 -3.61
  105.0336 C7H5O+ 1 105.0335 0.71
  105.0693 C8H9+ 1 105.0699 -5.34
  106.0653 C7H8N+ 1 106.0651 1.81
  117.0569 C8H7N+ 1 117.0573 -3.62
  117.07 C9H9+ 1 117.0699 1
  118.0655 C8H8N+ 1 118.0651 2.79
  120.0805 C8H10N+ 1 120.0808 -2.05
  130.0648 C9H8N+ 1 130.0651 -2.72
  131.0724 C9H9N+ 1 131.073 -3.85
  132.0802 C9H10N+ 1 132.0808 -4.27
  133.0518 C8H7NO+ 1 133.0522 -3.03
  133.0751 C8H9N2+ 1 133.076 -6.89
  134.0959 C9H12N+ 1 134.0964 -3.58
  135.0541 C7H7N2O+ 1 135.0553 -8.8
  144.081 C10H10N+ 1 144.0808 1.52
  145.0659 C10H9O+ 1 145.0648 7.76
  145.0755 C9H9N2+ 1 145.076 -3.73
  146.0836 C9H10N2+ 1 146.0838 -1.91
  146.097 C10H12N+ 1 146.0964 3.73
  147.092 C9H11N2+ 1 147.0917 2.34
  148.0756 C9H10NO+ 1 148.0757 -0.81
  149.0716 C8H9N2O+ 1 149.0709 4.17
  157.053 C10H7NO+ 1 157.0522 5.26
  158.0605 C10H8NO+ 1 158.06 2.78
  160.1008 C10H12N2+ 1 160.0995 8.24
  161.1068 C10H13N2+ 1 161.1073 -3.46
  172.0747 C11H10NO+ 1 172.0757 -5.92
  174.0793 C10H10N2O+ 1 174.0788 3.35
  189.103 C11H13N2O+ 1 189.1022 4.11
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  55.0181 4310.3 1
  55.0545 4390.9 1
  56.0498 132825.5 39
  58.0655 110029.7 32
  65.0386 6800.8 2
  70.0652 4650.1 1
  77.0386 6689.3 1
  91.0544 16860.7 4
  95.0492 7864.1 2
  95.0606 5944.2 1
  96.0441 15494.9 4
  96.0683 45348.5 13
  98.0602 8816.1 2
  103.0544 6477.2 1
  104.0491 82133.8 24
  105.0336 5622.9 1
  105.0693 7442.3 2
  106.0653 35349.3 10
  117.0569 8754 2
  117.07 18355.5 5
  118.0655 49508.8 14
  120.0805 48987 14
  130.0648 55719.8 16
  131.0724 97264.7 28
  132.0802 42268.9 12
  133.0518 7007.5 2
  133.0751 12854.1 3
  134.0959 7276.4 2
  135.0541 3631.4 1
  144.081 94418.3 27
  145.0659 28107.9 8
  145.0755 4326.5 1
  146.0836 102389.4 30
  146.097 30654.4 9
  147.092 120462.5 35
  148.0756 16567.3 4
  149.0716 7286.7 2
  157.053 8589.6 2
  158.0605 9229.1 2
  160.1008 5036.8 1
  161.1068 133388.8 39
  172.0747 24518.8 7
  174.0793 70756.2 20
  189.103 3389106.5 999
//