ACCESSION: MSBNK-HBM4EU-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$EXACT_MASS: 188.0950
CH$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: KEGG D01776
CH$LINK: PUBCHEM CID:2206
CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2121

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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20% (nominal)
AC$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: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-000i-0900000000-4c6084c3be45ca903e6f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  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
  120.0808 23416.7 1
  130.0652 35428.8 1
  131.073 93697.3 4
  132.0807 24478.7 1
  144.0809 74131.3 3
  146.0839 63163.6 3
  146.0965 41525.7 2
  147.0919 59200.4 3
  161.1074 89840.3 4
  172.0758 38649.2 2
  174.0787 38422.7 2
  189.1022 18779488 999
//