MassBank Record: HB001311

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Antipyrine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+

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

ACCESSION: HB001311
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$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 5.974 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$SPLASH: splash10-000i-0900000000-66a09847b6d08111f913
PK$ANNOTATION: 56.0492 C3H6N+ 1 56.0495 -4.83
  58.0649 C3H8N+ 1 58.0651 -4.42
  96.0682 C5H8N2+ 1 96.0682 -0.17
  104.0495 C7H6N+ 1 104.0495 -0.2
  118.0651 C8H8N+ 1 118.0651 -0.06
  120.0808 C8H10N+ 1 120.0808 0.34
  130.0651 C9H8N+ 1 130.0651 -0.02
  131.0729 C9H9N+ 1 131.073 -0.02
  132.0808 C9H10N+ 1 132.0808 0.32
  144.0807 C10H10N+ 1 144.0808 -0.38
  145.0647 C10H9O+ 1 145.0648 -0.76
  146.0838 C9H10N2+ 1 146.0838 -0.05
  146.0964 C10H12N+ 1 146.0964 0.03
  147.0916 C9H11N2+ 1 147.0917 -0.37
  161.1073 C10H13N2+ 1 161.1073 0.01
  172.0759 C11H10NO+ 1 172.0757 1.47
  174.0788 C10H10N2O+ 1 174.0788 0.1
  189.1022 C11H13N2O+ 1 189.1022 -0.26
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.0492 38156.3984375 4.0
  58.0649 28121.0 3.0
  96.0682 15977.2001953125 1.0
  104.0495 20942.19921875 2.0
  118.0651 17491.400390625 2.0
  120.0808 17245.19921875 2.0
  130.0651 24044.400390625 2.0
  131.0729 38448.30078125 4.0
  132.0808 19035.69921875 2.0
  144.0807 33530.30078125 3.0
  145.0647 11454.7001953125 1.0
  146.0838 41731.6015625 4.0
  146.0964 25415.80078125 2.0
  147.0916 86302.0 10.0
  161.1073 150281.0 17.0
  172.0759 9937.599609375 1.0
  174.0788 35915.19921875 4.0
  189.1022 8613780.0 999.0
//