MassBank Record: HB001360

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Antipyrine; LC-ESI-ITFT; MS2; CE: 185%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: HB001360
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 185%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
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 Reference Standard (Level 1)
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Antipyrine
CH$NAME: 1,5-dimethyl-2-phenylpyrazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H12N2O
CH$EXACT_MASS: 188.095
CH$SMILES: CC1=CC(=O)N(N1C)C2=CC=CC=C2
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: CHEMSPIDER 2121
CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N
CH$LINK: KEGG D01776
CH$LINK: PUBCHEM CID:2206

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 185% (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.733 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 189.1023
MS$FOCUSED_ION: PRECURSOR_M/Z 189.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-0a6r-9400000000-9893700629d99a4ec4ce
PK$ANNOTATION: 54.0336 C3H4N+ 1 54.0338 -4.63
  56.0492 C3H6N+ 1 56.0495 -4.61
  58.0649 C3H8N+ 1 58.0651 -4.07
  63.0228 C5H3+ 1 63.0229 -1.36
  65.0384 C5H5+ 1 65.0386 -2.79
  66.0462 C5H6+ 1 66.0464 -2.86
  67.0176 C4H3O+ 1 67.0178 -3.5
  68.0492 C4H6N+ 1 68.0495 -4.22
  76.0308 C6H4+ 1 76.0308 0.69
  77.0385 C6H5+ 1 77.0386 -0.54
  78.0339 C5H4N+ 1 78.0338 0.54
  78.0463 C6H6+ 1 78.0464 -0.77
  79.0542 C6H7+ 1 79.0542 0.07
  80.0495 C5H6N+ 1 80.0495 -0.03
  81.0446 C4H5N2+ 1 81.0447 -1.36
  82.0288 C4H4NO+ 1 82.0287 0.26
  83.0604 C4H7N2+ 1 83.0604 0.42
  89.0386 C7H5+ 1 89.0386 0.38
  90.0339 C6H4N+ 1 90.0338 0.42
  90.0464 C7H6+ 1 90.0464 -0.03
  91.0543 C7H7+ 1 91.0542 0.39
  92.0495 C6H6N+ 1 92.0495 -0.24
  93.0573 C6H7N+ 1 93.0573 0.01
  95.0492 C6H7O+ 1 95.0491 0.31
  95.0605 C5H7N2+ 1 95.0604 0.92
  102.0464 C8H6+ 1 102.0464 0.39
  103.0542 C8H7+ 1 103.0542 -0.43
  104.0495 C7H6N+ 1 104.0495 0.27
  105.0448 C6H5N2+ 1 105.0447 0.24
  106.0651 C7H8N+ 1 106.0651 0.09
  115.0543 C9H7+ 1 115.0542 0.34
  117.0574 C8H7N+ 1 117.0573 0.51
  118.0652 C8H8N+ 1 118.0651 0.96
  128.0494 C9H6N+ 1 128.0495 -0.59
  129.0446 C8H5N2+ 1 129.0447 -0.79
  130.0652 C9H8N+ 1 130.0651 0.6
  131.0605 C8H7N2+ 1 131.0604 0.61
  132.0682 C8H8N2+ 1 132.0682 -0.2
  145.0757 C9H9N2+ 1 145.076 -1.92
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  54.0336 19307.30078125 35.0
  56.0492 506653.0 923.0
  58.0649 48791.30078125 88.0
  63.0228 11158.5 20.0
  65.0384 135683.0 247.0
  66.0462 7365.89990234375 13.0
  67.0176 6713.7001953125 12.0
  68.0492 9412.2998046875 17.0
  76.0308 7647.0 13.0
  77.0385 548305.0 999.0
  78.0339 8744.7001953125 15.0
  78.0463 63055.5 114.0
  79.0542 26296.30078125 47.0
  80.0495 6560.39990234375 11.0
  81.0446 8267.2998046875 15.0
  82.0288 13979.2998046875 25.0
  83.0604 6669.39990234375 12.0
  89.0386 55506.8984375 101.0
  90.0339 9707.099609375 17.0
  90.0464 27781.19921875 50.0
  91.0543 117433.0 213.0
  92.0495 16592.099609375 30.0
  93.0573 11673.0 21.0
  95.0492 118459.0 215.0
  95.0605 6991.60009765625 12.0
  102.0464 43238.19921875 78.0
  103.0542 37590.1015625 68.0
  104.0495 100820.0 183.0
  105.0448 490867.0 894.0
  106.0651 21111.0 38.0
  115.0543 81296.5 148.0
  117.0574 26953.099609375 49.0
  118.0652 25258.19921875 46.0
  128.0494 14915.2998046875 27.0
  129.0446 12081.599609375 22.0
  130.0652 60745.8984375 110.0
  131.0605 53787.5 97.0
  132.0682 6630.2001953125 12.0
  145.0757 5353.39990234375 9.0
//