MassBank Record: HB001345

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Antipyrine; LC-ESI-ITFT; MS2; CE: 150%; R=15000; [M+H]+

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

ACCESSION: HB001345
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150% (nominal)
AC$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 5.578 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 189.1024
MS$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$SPLASH: splash10-0a6r-9600000000-b619e7e9fa943741978d
PK$ANNOTATION: 54.0336 C3H4N+ 1 54.0338 -3.94
  55.0177 C3H3O+ 1 55.0178 -2.81
  56.0492 C3H6N+ 1 56.0495 -4.64
  58.0649 C3H8N+ 1 58.0651 -4.18
  65.0384 C5H5+ 1 65.0386 -2.44
  67.0176 C4H3O+ 1 67.0178 -3.13
  68.0493 C4H6N+ 1 68.0495 -3.04
  69.0573 C4H7N+ 1 69.0573 0.43
  77.0386 C6H5+ 1 77.0386 -0.21
  78.0464 C6H6+ 1 78.0464 -0.36
  79.0542 C6H7+ 1 79.0542 -0.02
  80.0494 C5H6N+ 1 80.0495 -1.09
  81.0447 C4H5N2+ 1 81.0447 0.03
  82.0287 C4H4NO+ 1 82.0287 0.04
  83.0604 C4H7N2+ 1 83.0604 0.17
  89.0386 C7H5+ 1 89.0386 0.25
  90.0338 C6H4N+ 1 90.0338 -0.66
  90.0464 C7H6+ 1 90.0464 0.41
  91.0543 C7H7+ 1 91.0542 0.31
  92.0495 C6H6N+ 1 92.0495 0.32
  93.0573 C6H7N+ 1 93.0573 0.24
  94.0418 C6H6O+ 1 94.0413 4.76
  94.0652 C6H8N+ 1 94.0651 0.32
  95.0492 C6H7O+ 1 95.0491 0.22
  95.0604 C5H7N2+ 1 95.0604 0.19
  98.06 C5H8NO+ 1 98.06 0
  102.0465 C8H6+ 1 102.0464 0.65
  103.0543 C8H7+ 1 103.0542 0.42
  104.0495 C7H6N+ 1 104.0495 0.43
  105.0448 C6H5N2+ 1 105.0447 0.31
  106.0651 C7H8N+ 1 106.0651 0
  115.0543 C9H7+ 1 115.0542 0.27
  116.0495 C8H6N+ 1 116.0495 0.24
  116.0623 C9H8+ 1 116.0621 2.38
  117.0574 C8H7N+ 1 117.0573 0.51
  117.0698 C9H9+ 1 117.0699 -0.82
  118.0651 C8H8N+ 1 118.0651 0.13
  128.0495 C9H6N+ 1 128.0495 0.11
  129.0447 C8H5N2+ 1 129.0447 -0.46
  129.0574 C9H7N+ 1 129.0573 1.05
  130.0652 C9H8N+ 1 130.0651 0.22
  131.0604 C8H7N2+ 1 131.0604 -0.11
  131.073 C9H9N+ 1 131.073 0.57
  132.0447 C8H6NO+ 1 132.0444 2.13
  132.0682 C8H8N2+ 1 132.0682 0.12
  143.0729 C10H9N+ 1 143.073 -0.58
  144.081 C10H10N+ 1 144.0808 1.65
  145.076 C9H9N2+ 1 145.076 -0.03
  146.0595 C9H8NO+ 1 146.06 -3.75
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  54.0336 28488.400390625 22.0
  55.0177 11807.7998046875 9.0
  56.0492 1223710.0 980.0
  58.0649 179174.0 143.0
  65.0384 290385.0 232.0
  67.0176 14410.599609375 11.0
  68.0493 21326.69921875 17.0
  69.0573 12457.7998046875 9.0
  77.0386 1246560.0 999.0
  78.0464 109740.0 87.0
  79.0542 135398.0 108.0
  80.0494 21253.0 17.0
  81.0447 53580.3984375 42.0
  82.0287 25320.30078125 20.0
  83.0604 9421.5 7.0
  89.0386 43700.19921875 35.0
  90.0338 16786.0 13.0
  90.0464 55307.69921875 44.0
  91.0543 268928.0 215.0
  92.0495 47535.19921875 38.0
  93.0573 43252.80078125 34.0
  94.0418 11580.7001953125 9.0
  94.0652 13869.099609375 11.0
  95.0492 270252.0 216.0
  95.0604 54829.6015625 43.0
  98.06 41882.19921875 33.0
  102.0465 67823.3984375 54.0
  103.0543 140386.0 112.0
  104.0495 354587.0 284.0
  105.0448 955230.0 765.0
  106.0651 229370.0 183.0
  115.0543 212708.0 170.0
  116.0495 17543.19921875 14.0
  116.0623 11007.2001953125 8.0
  117.0574 111687.0 89.0
  117.0698 21377.900390625 17.0
  118.0651 79739.8984375 63.0
  128.0495 46264.6015625 37.0
  129.0447 12133.5 9.0
  129.0574 26807.19921875 21.0
  130.0652 236177.0 189.0
  131.0604 210724.0 168.0
  131.073 18795.599609375 15.0
  132.0447 11057.7998046875 8.0
  132.0682 51896.1015625 41.0
  143.0729 14781.5 11.0
  144.081 19302.69921875 15.0
  145.076 76592.6015625 61.0
  146.0595 9183.7998046875 7.0
//