MassBank Record: HB001336

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Antipyrine; LC-ESI-ITFT; MS2; CE: 105%; R=15000; [M+H]+

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

ACCESSION: HB001336
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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 5.710 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$SPLASH: splash10-0a4i-4900000000-11fc61012dd1f7257af0
PK$ANNOTATION: 55.0176 C3H3O+ 1 55.0178 -4.39
  55.0414 C3H5N+ 1 55.0417 -4.22
  55.054 C4H7+ 1 55.0542 -3.85
  58.0649 C3H8N+ 1 58.0651 -4.58
  65.0384 C5H5+ 1 65.0386 -2.97
  68.0493 C4H6N+ 1 68.0495 -2.78
  69.0571 C4H7N+ 1 69.0573 -2.19
  70.0651 C4H8N+ 1 70.0651 -0.32
  77.0385 C6H5+ 1 77.0386 -0.8
  78.0464 C6H6+ 1 78.0464 -0.34
  79.0542 C6H7+ 1 79.0542 -0.77
  80.0492 C5H6N+ 1 80.0495 -2.88
  81.0447 C4H5N2+ 1 81.0447 -0.51
  82.0287 C4H4NO+ 1 82.0287 -0.03
  86.0601 C4H8NO+ 1 86.06 0.19
  91.0542 C7H7+ 1 91.0542 -0.15
  92.0495 C6H6N+ 1 92.0495 0.03
  93.0572 C6H7N+ 1 93.0573 -1.13
  93.0697 C7H9+ 1 93.0699 -1.74
  94.0651 C6H8N+ 1 94.0651 -0.48
  95.0491 C6H7O+ 1 95.0491 0.06
  95.0604 C5H7N2+ 1 95.0604 -0.21
  96.0443 C5H6NO+ 1 96.0444 -1.1
  96.0682 C5H8N2+ 1 96.0682 -0.37
  98.06 C5H8NO+ 1 98.06 -0.23
  102.0466 C8H6+ 1 102.0464 2.1
  103.0542 C8H7+ 1 103.0542 -0.15
  104.0495 C7H6N+ 1 104.0495 0.1
  105.0337 C7H5O+ 1 105.0335 1.76
  105.0447 C6H5N2+ 1 105.0447 -0.01
  105.0574 C7H7N+ 1 105.0573 0.91
  105.0699 C8H9+ 1 105.0699 -0.14
  106.0651 C7H8N+ 1 106.0651 -0.31
  107.0605 C6H7N2+ 1 107.0604 0.95
  113.0709 C5H9N2O+ 1 113.0709 -0.62
  115.0542 C9H7+ 1 115.0542 -0.24
  116.062 C9H8+ 1 116.0621 -0.68
  117.0573 C8H7N+ 1 117.0573 -0.17
  117.0699 C9H9+ 1 117.0699 -0.13
  118.0651 C8H8N+ 1 118.0651 -0.22
  119.0727 C8H9N+ 1 119.073 -1.94
  120.0808 C8H10N+ 1 120.0808 0.06
  128.0495 C9H6N+ 1 128.0495 0.23
  129.0573 C9H7N+ 1 129.0573 0.1
  130.0651 C9H8N+ 1 130.0651 -0.13
  131.0603 C8H7N2+ 1 131.0604 -0.23
  131.0729 C9H9N+ 1 131.073 -0.6
  132.0444 C8H6NO+ 1 132.0444 -0.29
  132.0682 C8H8N2+ 1 132.0682 -0.11
  132.0808 C9H10N+ 1 132.0808 -0.01
  133.0522 C8H7NO+ 1 133.0522 -0.4
  133.076 C8H9N2+ 1 133.076 -0.33
  134.0477 C7H6N2O+ 1 134.0475 1.79
  134.0965 C9H12N+ 1 134.0964 0.23
  143.0732 C10H9N+ 1 143.073 1.43
  144.0808 C10H10N+ 1 144.0808 -0.07
  145.0648 C10H9O+ 1 145.0648 0.4
  145.076 C9H9N2+ 1 145.076 -0.15
  146.0602 C9H8NO+ 1 146.06 1.15
  146.0838 C9H10N2+ 1 146.0838 -0.36
  146.0962 C10H12N+ 1 146.0964 -1.52
  147.0917 C9H11N2+ 1 147.0917 0.17
  149.071 C8H9N2O+ 1 149.0709 0.73
  155.0605 C10H7N2+ 1 155.0604 0.76
  157.0523 C10H7NO+ 1 157.0522 0.8
  159.0553 C9H7N2O+ 1 159.0553 -0.24
  159.092 C10H11N2+ 1 159.0917 2.2
  161.1068 C10H13N2+ 1 161.1073 -3.04
  173.0709 C10H9N2O+ 1 173.0709 -0.44
  174.0787 C10H10N2O+ 1 174.0788 -0.59
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  55.0176 26560.400390625 29.0
  55.0414 15201.7001953125 16.0
  55.054 8211.900390625 9.0
  58.0649 493235.0 546.0
  65.0384 253685.0 281.0
  68.0493 27963.19921875 30.0
  69.0571 57019.8984375 63.0
  70.0651 11658.2998046875 12.0
  77.0385 775962.0 860.0
  78.0464 44263.8984375 49.0
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  80.0492 11022.5 12.0
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  82.0287 10776.5 11.0
  86.0601 9336.099609375 10.0
  91.0542 225263.0 249.0
  92.0495 78011.6015625 86.0
  93.0572 39893.80078125 44.0
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  116.062 15710.0 17.0
  117.0573 166904.0 185.0
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  119.0727 15886.7001953125 17.0
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  129.0573 110058.0 121.0
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  131.0729 166154.0 184.0
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  132.0808 50331.8984375 55.0
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  174.0787 46263.5 51.0
//