MassBank Record: HB001353

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Antipyrine; LC-ESI-ITFT; MS2; CE: 170%; R=15000; [M+H]+

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

ACCESSION: HB001353
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 170%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 170% (nominal)
AC$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 5.555 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$SPLASH: splash10-056r-9800000000-0ccaeaca6d445d447c69
PK$ANNOTATION: 54.0336 C3H4N+ 1 54.0338 -4.36
  58.0649 C3H8N+ 1 58.0651 -4.41
  65.0384 C5H5+ 1 65.0386 -2.78
  75.0229 C6H3+ 1 75.0229 -0.59
  77.0385 C6H5+ 1 77.0386 -0.76
  78.0464 C6H6+ 1 78.0464 -0.22
  79.0542 C6H7+ 1 79.0542 -0.85
  80.0496 C5H6N+ 1 80.0495 1.51
  81.0446 C4H5N2+ 1 81.0447 -2.12
  82.0287 C4H4NO+ 1 82.0287 -0.15
  89.0386 C7H5+ 1 89.0386 -0.1
  90.0464 C7H6+ 1 90.0464 -0.26
  91.0542 C7H7+ 1 91.0542 -0.09
  92.0493 C6H6N+ 1 92.0495 -1.96
  93.0574 C6H7N+ 1 93.0573 1.33
  95.0491 C6H7O+ 1 95.0491 -0.08
  95.06 C5H7N2+ 1 95.0604 -3.65
  102.0464 C8H6+ 1 102.0464 0.31
  103.0542 C8H7+ 1 103.0542 0.15
  104.0495 C7H6N+ 1 104.0495 -0.12
  105.0447 C6H5N2+ 1 105.0447 -0.15
  106.065 C7H8N+ 1 106.0651 -0.95
  115.0542 C9H7+ 1 115.0542 0
  117.0572 C8H7N+ 1 117.0573 -0.98
  118.0651 C8H8N+ 1 118.0651 -0.05
  128.0492 C9H6N+ 1 128.0495 -1.94
  129.045 C8H5N2+ 1 129.0447 2.24
  130.0651 C9H8N+ 1 130.0651 -0.25
  131.0603 C8H7N2+ 1 131.0604 -0.23
  145.0761 C9H9N2+ 1 145.076 0.5
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  54.0336 34837.80078125 33.0
  58.0649 79389.0 76.0
  65.0384 256558.0 247.0
  75.0229 20432.900390625 19.0
  77.0385 1036290.0 999.0
  78.0464 93759.8984375 90.0
  79.0542 72325.8984375 69.0
  80.0496 18390.5 17.0
  81.0446 28107.5 27.0
  82.0287 16887.30078125 16.0
  89.0386 71503.8984375 68.0
  90.0464 61033.80078125 58.0
  91.0542 215368.0 207.0
  92.0493 27905.80078125 26.0
  93.0574 28963.900390625 27.0
  95.0491 244918.0 236.0
  95.06 40141.19921875 38.0
  102.0464 63115.30078125 60.0
  103.0542 102578.0 98.0
  104.0495 250660.0 241.0
  105.0447 978754.0 943.0
  106.065 72649.296875 70.0
  115.0542 187524.0 180.0
  117.0572 60749.3984375 58.0
  118.0651 46964.19921875 45.0
  128.0492 29261.900390625 28.0
  129.045 19086.599609375 18.0
  130.0651 132882.0 128.0
  131.0603 145640.0 140.0
  145.0761 36399.30078125 35.0
//