MassBank Record: HB001335

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Antipyrine; LC-ESI-ITFT; MS2; CE: 120%; R=15000; [M+H]+

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

ACCESSION: HB001335
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120% (nominal)
AC$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 5.575 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$SPLASH: splash10-0a4i-9800000000-366b421756f64fe0b13e
PK$ANNOTATION: 55.0176 C3H3O+ 1 55.0178 -3.64
  56.0492 C3H6N+ 1 56.0495 -4.53
  58.0649 C3H8N+ 1 58.0651 -4.01
  65.0384 C5H5+ 1 65.0386 -2.48
  67.0176 C4H3O+ 1 67.0178 -3.91
  68.0493 C4H6N+ 1 68.0495 -1.94
  69.0572 C4H7N+ 1 69.0573 -1.82
  70.0651 C4H8N+ 1 70.0651 -0.08
  77.0385 C6H5+ 1 77.0386 -0.61
  78.0464 C6H6+ 1 78.0464 -0.26
  79.0542 C6H7+ 1 79.0542 -0.7
  81.0447 C4H5N2+ 1 81.0447 -0.54
  82.0286 C4H4NO+ 1 82.0287 -1.27
  83.0603 C4H7N2+ 1 83.0604 -0.66
  91.0542 C7H7+ 1 91.0542 -0.08
  92.0494 C6H6N+ 1 92.0495 -0.48
  93.0573 C6H7N+ 1 93.0573 -0.08
  94.0651 C6H8N+ 1 94.0651 -0.09
  95.0491 C6H7O+ 1 95.0491 -0.03
  95.0604 C5H7N2+ 1 95.0604 -0.22
  96.0446 C5H6NO+ 1 96.0444 2.31
  96.0681 C5H8N2+ 1 96.0682 -0.69
  98.06 C5H8NO+ 1 98.06 0.09
  102.0464 C8H6+ 1 102.0464 -0.12
  103.0542 C8H7+ 1 103.0542 -0.05
  104.0495 C7H6N+ 1 104.0495 0.13
  105.0447 C6H5N2+ 1 105.0447 -0.13
  106.0651 C7H8N+ 1 106.0651 -0.36
  107.0606 C6H7N2+ 1 107.0604 2.11
  115.0542 C9H7+ 1 115.0542 -0.25
  116.0493 C8H6N+ 1 116.0495 -1.52
  116.0617 C9H8+ 1 116.0621 -3.25
  117.0573 C8H7N+ 1 117.0573 -0.12
  117.0698 C9H9+ 1 117.0699 -0.4
  118.0651 C8H8N+ 1 118.0651 -0.23
  119.073 C8H9N+ 1 119.073 0.31
  120.0808 C8H10N+ 1 120.0808 0.05
  128.0493 C9H6N+ 1 128.0495 -1.66
  128.0617 C10H8+ 1 128.0621 -2.64
  129.0572 C9H7N+ 1 129.0573 -0.47
  130.0651 C9H8N+ 1 130.0651 -0.24
  131.0603 C8H7N2+ 1 131.0604 -0.46
  131.0728 C9H9N+ 1 131.073 -0.95
  132.0444 C8H6NO+ 1 132.0444 0.03
  132.0682 C8H8N2+ 1 132.0682 -0.24
  132.0807 C9H10N+ 1 132.0808 -0.61
  133.0523 C8H7NO+ 1 133.0522 0.37
  134.0476 C7H6N2O+ 1 134.0475 0.72
  143.073 C10H9N+ 1 143.073 0.06
  144.0808 C10H10N+ 1 144.0808 -0.04
  145.0759 C9H9N2+ 1 145.076 -0.55
  146.0598 C9H8NO+ 1 146.06 -1.34
  146.0839 C9H10N2+ 1 146.0838 0.09
  147.0916 C9H11N2+ 1 147.0917 -0.53
  159.0556 C9H7N2O+ 1 159.0553 2.18
  159.0918 C10H11N2+ 1 159.0917 0.68
  173.0714 C10H9N2O+ 1 173.0709 2.94
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  55.0176 27912.69921875 18.0
  56.0492 1546720.0 999.0
  58.0649 388479.0 250.0
  65.0384 322022.0 207.0
  67.0176 12952.7001953125 8.0
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  83.0603 16301.2001953125 10.0
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  117.0573 155039.0 100.0
  117.0698 144749.0 93.0
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  119.073 11092.5 7.0
  120.0808 87223.0 56.0
  128.0493 40204.8984375 25.0
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//