MassBank Record: HB001348

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Antipyrine; LC-ESI-ITFT; MS2; CE: 145%; R=15000; [M+H]+

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

ACCESSION: HB001348
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 145%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 145% (nominal)
AC$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 5.674 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 189.1022
MS$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$SPLASH: splash10-0a4i-9600000000-88b4fb646adcd9bc6fb8
PK$ANNOTATION: 55.0414 C3H5N+ 1 55.0417 -4.18
  56.0492 C3H6N+ 1 56.0495 -4.9
  58.0649 C3H8N+ 1 58.0651 -4.69
  65.0383 C5H5+ 1 65.0386 -3.5
  67.0179 C4H3O+ 1 67.0178 0.23
  68.0494 C4H6N+ 1 68.0495 -1.33
  69.057 C4H7N+ 1 69.0573 -4.54
  77.0385 C6H5+ 1 77.0386 -1.26
  78.0462 C6H6+ 1 78.0464 -1.97
  79.0542 C6H7+ 1 79.0542 -0.94
  80.0493 C5H6N+ 1 80.0495 -1.9
  81.0447 C4H5N2+ 1 81.0447 -0.01
  82.0288 C4H4NO+ 1 82.0287 0.56
  89.0385 C7H5+ 1 89.0386 -1.12
  90.0341 C6H4N+ 1 90.0338 3.49
  90.0463 C7H6+ 1 90.0464 -0.86
  91.0542 C7H7+ 1 91.0542 -0.52
  92.0494 C6H6N+ 1 92.0495 -0.82
  93.0572 C6H7N+ 1 93.0573 -0.64
  95.0491 C6H7O+ 1 95.0491 -0.52
  95.0603 C5H7N2+ 1 95.0604 -0.72
  98.0599 C5H8NO+ 1 98.06 -1.13
  102.0464 C8H6+ 1 102.0464 -0.47
  103.0542 C8H7+ 1 103.0542 -0.46
  104.0494 C7H6N+ 1 104.0495 -0.44
  105.0447 C6H5N2+ 1 105.0447 -0.62
  106.065 C7H8N+ 1 106.0651 -1.07
  115.0542 C9H7+ 1 115.0542 -0.55
  116.0497 C8H6N+ 1 116.0495 2.05
  116.0619 C9H8+ 1 116.0621 -0.93
  117.0572 C8H7N+ 1 117.0573 -0.69
  117.07 C9H9+ 1 117.0699 0.91
  118.065 C8H8N+ 1 118.0651 -1.18
  128.0494 C9H6N+ 1 128.0495 -0.78
  129.0572 C9H7N+ 1 129.0573 -0.76
  130.065 C9H8N+ 1 130.0651 -0.87
  131.0603 C8H7N2+ 1 131.0604 -0.73
  131.0725 C9H9N+ 1 131.073 -3.77
  132.0444 C8H6NO+ 1 132.0444 0.24
  132.0681 C8H8N2+ 1 132.0682 -0.73
  144.0809 C10H10N+ 1 144.0808 0.77
  145.0759 C9H9N2+ 1 145.076 -1.12
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  55.0414 26835.19921875 17.0
  56.0492 1499940.0 999.0
  58.0649 214617.0 142.0
  65.0383 326264.0 217.0
  67.0179 25987.900390625 17.0
  68.0494 24778.5 16.0
  69.057 28186.69921875 18.0
  77.0385 1388710.0 924.0
  78.0462 121574.0 80.0
  79.0542 165739.0 110.0
  80.0493 31133.30078125 20.0
  81.0447 50770.30078125 33.0
  82.0288 25177.0 16.0
  89.0385 42086.80078125 28.0
  90.0341 16364.2998046875 10.0
  90.0463 53988.0 35.0
  91.0542 327532.0 218.0
  92.0494 45898.3984375 30.0
  93.0572 55488.0 36.0
  95.0491 317298.0 211.0
  95.0603 82741.296875 55.0
  98.0599 70933.296875 47.0
  102.0464 79946.5 53.0
  103.0542 156694.0 104.0
  104.0494 440198.0 293.0
  105.0447 1131110.0 753.0
  106.065 342654.0 228.0
  115.0542 276484.0 184.0
  116.0497 21574.099609375 14.0
  116.0619 25995.0 17.0
  117.0572 146669.0 97.0
  117.07 24906.19921875 16.0
  118.065 107260.0 71.0
  128.0494 49364.69921875 32.0
  129.0572 28011.400390625 18.0
  130.065 268387.0 178.0
  131.0603 258790.0 172.0
  131.0725 21762.80078125 14.0
  132.0444 15245.599609375 10.0
  132.0681 62278.5 41.0
  144.0809 27832.5 18.0
  145.0759 94021.0 62.0
//