ACCESSION: MSBNK-HBM4EU-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$EXACT_MASS: 188.0950
CH$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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$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 5.974 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: 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$SPLASH: splash10-000i-0900000000-66a09847b6d08111f913
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  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 38156.4 4
  58.0649 28121 3
  96.0682 15977.2 1
  104.0495 20942.2 2
  118.0651 17491.4 2
  120.0808 17245.2 2
  130.0651 24044.4 2
  131.0729 38448.3 4
  132.0808 19035.7 2
  144.0807 33530.3 3
  145.0647 11454.7 1
  146.0838 41731.6 4
  146.0964 25415.8 2
  147.0916 86302 10
  161.1073 150281.4 17
  172.0759 9937.6 1
  174.0788 35915.2 4
  189.1022 8613776 999
//