MassBank Record: HB001326

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Antipyrine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+

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

ACCESSION: HB001326
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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 5.661 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$SPLASH: splash10-0a4s-3900000000-f7e8ec7ac34c53dda23b
PK$ANNOTATION: 55.0177 C3H3O+ 1 55.0178 -3.32
  55.054 C4H7+ 1 55.0542 -3.26
  56.0493 C3H6N+ 1 56.0495 -3.89
  58.0649 C3H8N+ 1 58.0651 -3.55
  65.0384 C5H5+ 1 65.0386 -2.28
  68.0494 C4H6N+ 1 68.0495 -1.79
  69.0571 C4H7N+ 1 69.0573 -2.46
  70.065 C4H8N+ 1 70.0651 -1.71
  77.0386 C6H5+ 1 77.0386 -0.31
  79.0542 C6H7+ 1 79.0542 -0.82
  81.0447 C4H5N2+ 1 81.0447 -0.12
  86.0599 C4H8NO+ 1 86.06 -1.47
  91.0542 C7H7+ 1 91.0542 0.23
  92.0495 C6H6N+ 1 92.0495 0.14
  93.0336 C6H5O+ 1 93.0335 0.9
  93.0573 C6H7N+ 1 93.0573 -0.06
  94.0651 C6H8N+ 1 94.0651 0.24
  95.0492 C6H7O+ 1 95.0491 1.01
  95.0604 C5H7N2+ 1 95.0604 0.02
  96.0444 C5H6NO+ 1 96.0444 0.54
  96.0682 C5H8N2+ 1 96.0682 -0.15
  98.06 C5H8NO+ 1 98.06 -0.03
  103.0543 C8H7+ 1 103.0542 0.56
  104.0495 C7H6N+ 1 104.0495 0.21
  105.0335 C7H5O+ 1 105.0335 0.47
  105.0447 C6H5N2+ 1 105.0447 0.22
  105.0573 C7H7N+ 1 105.0573 -0.38
  105.0699 C8H9+ 1 105.0699 0.68
  106.0651 C7H8N+ 1 106.0651 -0.17
  107.0601 C6H7N2+ 1 107.0604 -2.75
  111.0553 C5H7N2O+ 1 111.0553 0.31
  115.0543 C9H7+ 1 115.0542 0.49
  117.0573 C8H7N+ 1 117.0573 -0.17
  117.0699 C9H9+ 1 117.0699 -0.2
  118.0651 C8H8N+ 1 118.0651 -0.15
  119.0608 C7H7N2+ 1 119.0604 3.23
  120.0442 C7H6NO+ 1 120.0444 -1.44
  120.0808 C8H10N+ 1 120.0808 0.27
  128.0489 C9H6N+ 1 128.0495 -4.17
  129.0572 C9H7N+ 1 129.0573 -0.47
  130.0652 C9H8N+ 1 130.0651 0.36
  131.0604 C8H7N2+ 1 131.0604 -0.09
  131.0729 C9H9N+ 1 131.073 -0.11
  132.0682 C8H8N2+ 1 132.0682 0.27
  132.0808 C9H10N+ 1 132.0808 0.02
  133.0521 C8H7NO+ 1 133.0522 -0.59
  133.076 C8H9N2+ 1 133.076 -0.18
  134.0964 C9H12N+ 1 134.0964 -0.18
  135.0549 C7H7N2O+ 1 135.0553 -2.8
  143.0729 C10H9N+ 1 143.073 -0.36
  144.0808 C10H10N+ 1 144.0808 0.39
  145.0649 C10H9O+ 1 145.0648 0.42
  145.076 C9H9N2+ 1 145.076 -0.23
  145.0888 C10H11N+ 1 145.0886 1.54
  146.0839 C9H10N2+ 1 146.0838 0.08
  146.0964 C10H12N+ 1 146.0964 0.06
  147.0917 C9H11N2+ 1 147.0917 -0.03
  148.0758 C9H10NO+ 1 148.0757 0.62
  149.071 C8H9N2O+ 1 149.0709 0.12
  155.0605 C10H7N2+ 1 155.0604 0.89
  157.0522 C10H7NO+ 1 157.0522 0.05
  158.0598 C10H8NO+ 1 158.06 -1.5
  159.055 C9H7N2O+ 1 159.0553 -1.76
  159.0918 C10H11N2+ 1 159.0917 0.58
  160.0995 C10H12N2+ 1 160.0995 -0.28
  161.1073 C10H13N2+ 1 161.1073 0
  162.0916 C10H12NO+ 1 162.0913 1.64
  172.0756 C11H10NO+ 1 172.0757 -0.27
  173.0709 C10H9N2O+ 1 173.0709 0.02
  174.0788 C10H10N2O+ 1 174.0788 0.12
  189.1023 C11H13N2O+ 1 189.1022 0.2
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  55.0177 33248.30078125 17.0
  55.054 12455.2001953125 6.0
  56.0493 923416.0 489.0
  58.0649 727426.0 385.0
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  68.0494 29879.19921875 15.0
  69.0571 26646.099609375 14.0
  70.065 37270.80078125 19.0
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  91.0542 182665.0 96.0
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  93.0336 43616.6015625 23.0
  93.0573 16064.2998046875 8.0
  94.0651 40430.30078125 21.0
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  98.06 194787.0 103.0
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  119.0608 8694.5 4.0
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  135.0549 8657.2001953125 4.0
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//