MassBank Record: HB001318

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Antipyrine; LC-ESI-ITFT; MS2; CE: 55%; R=15000; [M+H]+

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

ACCESSION: HB001318
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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 5.562 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$SPLASH: splash10-000i-0900000000-69b66d1cc5d6415ba20e
PK$ANNOTATION: 56.0493 C3H6N+ 1 56.0495 -3.85
  58.0649 C3H8N+ 1 58.0651 -3.48
  70.065 C4H8N+ 1 70.0651 -1.4
  77.0387 C6H5+ 1 77.0386 1.99
  91.0542 C7H7+ 1 91.0542 -0.12
  95.0604 C5H7N2+ 1 95.0604 0.1
  96.0444 C5H6NO+ 1 96.0444 0.37
  96.0682 C5H8N2+ 1 96.0682 0.15
  98.06 C5H8NO+ 1 98.06 0
  103.0543 C8H7+ 1 103.0542 0.47
  104.0495 C7H6N+ 1 104.0495 0.05
  105.0697 C8H9+ 1 105.0699 -1.72
  106.0652 C7H8N+ 1 106.0651 0.55
  117.0574 C8H7N+ 1 117.0573 0.89
  117.0698 C9H9+ 1 117.0699 -0.5
  118.0651 C8H8N+ 1 118.0651 0.05
  120.0808 C8H10N+ 1 120.0808 0.06
  130.0651 C9H8N+ 1 130.0651 -0.31
  131.073 C9H9N+ 1 131.073 0.15
  132.0808 C9H10N+ 1 132.0808 -0.09
  133.0761 C8H9N2+ 1 133.076 0.39
  134.0963 C9H12N+ 1 134.0964 -0.9
  144.0808 C10H10N+ 1 144.0808 0
  145.0648 C10H9O+ 1 145.0648 -0.18
  145.0885 C10H11N+ 1 145.0886 -0.44
  146.0839 C9H10N2+ 1 146.0838 0.1
  146.0965 C10H12N+ 1 146.0964 0.29
  147.0917 C9H11N2+ 1 147.0917 0.09
  148.0757 C9H10NO+ 1 148.0757 0.12
  149.0709 C8H9N2O+ 1 149.0709 -0.59
  157.0525 C10H7NO+ 1 157.0522 1.5
  160.0996 C10H12N2+ 1 160.0995 0.75
  161.1073 C10H13N2+ 1 161.1073 -0.02
  172.0758 C11H10NO+ 1 172.0757 0.68
  174.0787 C10H10N2O+ 1 174.0788 -0.1
  189.1022 C11H13N2O+ 1 189.1022 -0.02
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  56.0493 503273.0 42.0
  58.0649 499680.0 42.0
  70.065 45958.3984375 3.0
  77.0387 28237.900390625 2.0
  91.0542 113516.0 9.0
  95.0604 43311.0 3.0
  96.0444 48263.5 4.0
  96.0682 319918.0 26.0
  98.06 88566.796875 7.0
  103.0543 21173.30078125 1.0
  104.0495 540029.0 45.0
  105.0697 22962.400390625 1.0
  106.0652 225029.0 18.0
  117.0574 37596.0 3.0
  117.0698 90156.3984375 7.0
  118.0651 257537.0 21.0
  120.0808 241418.0 20.0
  130.0651 286141.0 24.0
  131.073 463673.0 39.0
  132.0808 271977.0 22.0
  133.0761 66170.0 5.0
  134.0963 39993.6015625 3.0
  144.0808 459098.0 38.0
  145.0648 201309.0 16.0
  145.0885 26094.80078125 2.0
  146.0839 462813.0 38.0
  146.0965 152164.0 12.0
  147.0917 852244.0 71.0
  148.0757 72588.796875 6.0
  149.0709 61157.1015625 5.0
  157.0525 41341.1015625 3.0
  160.0996 26238.599609375 2.0
  161.1073 774715.0 65.0
  172.0758 91908.8984375 7.0
  174.0787 424633.0 35.0
  189.1022 1.18757E7 999.0
//