MassBank Record: HB001307

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Antipyrine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+

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

ACCESSION: HB001307
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 20%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20% (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
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$SPLASH: splash10-000i-0900000000-4c6084c3be45ca903e6f
PK$ANNOTATION: 118.0654 C8H8N+ 1 118.0651 2.29
  120.0808 C8H10N+ 1 120.0808 0.52
  130.0652 C9H8N+ 1 130.0651 0.34
  131.073 C9H9N+ 1 131.073 0.34
  132.0807 C9H10N+ 1 132.0808 -0.48
  144.0809 C10H10N+ 1 144.0808 0.64
  146.0839 C9H10N2+ 1 146.0838 0.12
  146.0965 C10H12N+ 1 146.0964 0.2
  147.0919 C9H11N2+ 1 147.0917 1.24
  161.1074 C10H13N2+ 1 161.1073 0.57
  172.0758 C11H10NO+ 1 172.0757 0.48
  174.0787 C10H10N2O+ 1 174.0788 -0.28
  189.1022 C11H13N2O+ 1 189.1022 -0.28
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  118.0654 21310.5 1.0
  120.0808 23416.69921875 1.0
  130.0652 35428.80078125 1.0
  131.073 93697.296875 4.0
  132.0807 24478.69921875 1.0
  144.0809 74131.296875 3.0
  146.0839 63163.6015625 3.0
  146.0965 41525.69921875 2.0
  147.0919 59200.3984375 3.0
  161.1074 89840.296875 4.0
  172.0758 38649.19921875 2.0
  174.0787 38422.69921875 2.0
  189.1022 1.87795E7 999.0
//