MassBank Record: HB001358

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Antipyrine; LC-ESI-ITFT; MS2; CE: 175%; R=15000; [M+H]+

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

ACCESSION: HB001358
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 175%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 175% (nominal)
AC$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$SPLASH: splash10-0a6r-9500000000-8cb1f6f57f44267a499c
PK$ANNOTATION: 53.0383 C4H5+ 1 53.0386 -4.74
  54.0336 C3H4N+ 1 54.0338 -3.86
  55.0415 C3H5N+ 1 55.0417 -2.64
  56.0492 C3H6N+ 1 56.0495 -4.06
  58.0649 C3H8N+ 1 58.0651 -3.61
  63.0227 C5H3+ 1 63.0229 -3.54
  65.0384 C5H5+ 1 65.0386 -2.32
  66.0462 C5H6+ 1 66.0464 -3.56
  68.0494 C4H6N+ 1 68.0495 -1.64
  76.0308 C6H4+ 1 76.0308 0.39
  77.0386 C6H5+ 1 77.0386 -0.14
  78.0339 C5H4N+ 1 78.0338 1.42
  78.0464 C6H6+ 1 78.0464 0.31
  79.0542 C6H7+ 1 79.0542 -0.22
  80.0496 C5H6N+ 1 80.0495 1.21
  81.0448 C4H5N2+ 1 81.0447 1.18
  82.0288 C4H4NO+ 1 82.0287 0.17
  83.0605 C4H7N2+ 1 83.0604 1.52
  89.0386 C7H5+ 1 89.0386 0.64
  90.0338 C6H4N+ 1 90.0338 -0.6
  90.0465 C7H6+ 1 90.0464 0.64
  91.0543 C7H7+ 1 91.0542 1.06
  92.0496 C6H6N+ 1 92.0495 1.17
  93.0574 C6H7N+ 1 93.0573 1.4
  95.0492 C6H7O+ 1 95.0491 0.87
  95.0604 C5H7N2+ 1 95.0604 0.68
  98.0598 C5H8NO+ 1 98.06 -2.88
  102.0464 C8H6+ 1 102.0464 -0.06
  103.0417 C7H5N+ 1 103.0417 0.79
  103.0543 C8H7+ 1 103.0542 0.76
  104.0496 C7H6N+ 1 104.0495 0.86
  105.0448 C6H5N2+ 1 105.0447 0.82
  106.0652 C7H8N+ 1 106.0651 0.52
  115.0543 C9H7+ 1 115.0542 0.4
  116.0497 C8H6N+ 1 116.0495 1.82
  116.0622 C9H8+ 1 116.0621 1.59
  117.0574 C8H7N+ 1 117.0573 1.1
  118.0651 C8H8N+ 1 118.0651 -0.01
  128.0494 C9H6N+ 1 128.0495 -0.35
  129.045 C8H5N2+ 1 129.0447 1.81
  130.0653 C9H8N+ 1 130.0651 1.65
  131.0604 C8H7N2+ 1 131.0604 0.5
  132.0681 C8H8N2+ 1 132.0682 -0.55
  145.0759 C9H9N2+ 1 145.076 -0.76
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  53.0383 5954.60009765625 8.0
  54.0336 15256.400390625 22.0
  55.0415 11235.7001953125 16.0
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  116.0497 6705.5 10.0
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  145.0759 14538.5 21.0
//