MassBank Record: HB001309

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Antipyrine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+

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

ACCESSION: HB001309
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (nominal)
AC$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$SPLASH: splash10-000i-0900000000-6086937523c8d048f2cf
PK$ANNOTATION: 104.0495 C7H6N+ 1 104.0495 0.02
  118.0652 C8H8N+ 1 118.0651 0.67
  120.0808 C8H10N+ 1 120.0808 0.46
  130.0652 C9H8N+ 1 130.0651 0.81
  131.073 C9H9N+ 1 131.073 0.34
  132.0808 C9H10N+ 1 132.0808 0.22
  133.0761 C8H9N2+ 1 133.076 0.69
  144.0809 C10H10N+ 1 144.0808 0.85
  145.065 C10H9O+ 1 145.0648 1.3
  146.084 C9H10N2+ 1 146.0838 0.95
  146.0965 C10H12N+ 1 146.0964 0.62
  147.0917 C9H11N2+ 1 147.0917 0.41
  148.0758 C9H10NO+ 1 148.0757 0.44
  161.1074 C10H13N2+ 1 161.1073 0.75
  172.0759 C11H10NO+ 1 172.0757 1.1
  174.0789 C10H10N2O+ 1 174.0788 0.86
  189.1023 C11H13N2O+ 1 189.1022 0.12
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  104.0495 20133.400390625 1.0
  118.0652 77919.1015625 5.0
  120.0808 94117.3984375 6.0
  130.0652 122119.0 8.0
  131.073 397340.0 27.0
  132.0808 83633.296875 5.0
  133.0761 39992.3984375 2.0
  144.0809 314668.0 21.0
  145.065 29085.5 2.0
  146.084 245928.0 17.0
  146.0965 193896.0 13.0
  147.0917 233287.0 16.0
  148.0758 47329.69921875 3.0
  161.1074 315106.0 21.0
  172.0759 142006.0 9.0
  174.0789 136643.0 9.0
  189.1023 1.43992E7 999.0
//