MassBank Record: HB001324

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Antipyrine; LC-ESI-ITFT; MS2; CE: 65%; R=15000; [M+H]+

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

ACCESSION: HB001324
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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 5.578 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 189.1022
MS$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$SPLASH: splash10-007n-0900000000-f519dc1e05a114f1d705
PK$ANNOTATION: 91.0542 C7H7+ 1 91.0542 -0.26
  95.0604 C5H7N2+ 1 95.0604 0.54
  96.0444 C5H6NO+ 1 96.0444 0.29
  96.0683 C5H8N2+ 1 96.0682 0.62
  103.0541 C8H7+ 1 103.0542 -1.06
  104.0495 C7H6N+ 1 104.0495 0.32
  105.0699 C8H9+ 1 105.0699 0.01
  106.0652 C7H8N+ 1 106.0651 0.42
  111.0439 C6H7O2+ 1 111.0441 -1.23
  111.0553 C5H7N2O+ 1 111.0553 0.12
  117.0573 C8H7N+ 1 117.0573 0.05
  117.0698 C9H9+ 1 117.0699 -0.62
  118.0651 C8H8N+ 1 118.0651 -0.06
  120.0808 C8H10N+ 1 120.0808 0.29
  129.0699 C10H9+ 1 129.0699 -0.02
  130.0652 C9H8N+ 1 130.0651 0.24
  131.073 C9H9N+ 1 131.073 0
  132.0808 C9H10N+ 1 132.0808 -0.11
  133.0522 C8H7NO+ 1 133.0522 -0.16
  133.076 C8H9N2+ 1 133.076 -0.09
  134.0966 C9H12N+ 1 134.0964 1.59
  135.0553 C7H7N2O+ 1 135.0553 -0.26
  144.0808 C10H10N+ 1 144.0808 0.25
  145.0647 C10H9O+ 1 145.0648 -0.35
  145.0886 C10H11N+ 1 145.0886 0.13
  146.0838 C9H10N2+ 1 146.0838 -0.06
  146.0964 C10H12N+ 1 146.0964 -0.08
  147.0917 C9H11N2+ 1 147.0917 -0.07
  148.0757 C9H10NO+ 1 148.0757 -0.03
  149.0708 C8H9N2O+ 1 149.0709 -1.15
  154.0654 C11H8N+ 1 154.0651 1.64
  157.0522 C10H7NO+ 1 157.0522 0.21
  158.06 C10H8NO+ 1 158.06 -0.09
  160.0993 C10H12N2+ 1 160.0995 -1.27
  161.1073 C10H13N2+ 1 161.1073 -0.32
  162.0913 C10H12NO+ 1 162.0913 -0.08
  171.0916 C11H11N2+ 1 171.0917 -0.15
  172.0757 C11H10NO+ 1 172.0757 -0.11
  174.0787 C10H10N2O+ 1 174.0788 -0.5
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  91.0542 60535.5 31.0
  95.0604 20085.599609375 10.0
  96.0444 32271.5 16.0
  96.0683 55294.5 28.0
  103.0541 44099.5 22.0
  104.0495 111210.0 57.0
  105.0699 42350.1015625 21.0
  106.0652 41177.0 21.0
  111.0439 12736.7998046875 6.0
  111.0553 55646.6015625 28.0
  117.0573 53892.19921875 27.0
  117.0698 60626.6015625 31.0
  118.0651 427278.0 219.0
  120.0808 474725.0 243.0
  129.0699 48454.69921875 24.0
  130.0652 661146.0 339.0
  131.073 1947150.0 999.0
  132.0808 422995.0 217.0
  133.0522 35933.5 18.0
  133.076 200620.0 102.0
  134.0966 41822.8984375 21.0
  135.0553 83125.796875 42.0
  144.0808 1637030.0 839.0
  145.0647 160127.0 82.0
  145.0886 50861.80078125 26.0
  146.0838 1171550.0 601.0
  146.0964 922661.0 473.0
  147.0917 1108750.0 568.0
  148.0757 225105.0 115.0
  149.0708 43874.1015625 22.0
  154.0654 15251.400390625 7.0
  157.0522 23199.30078125 11.0
  158.06 107398.0 55.0
  160.0993 55587.6015625 28.0
  161.1073 1569620.0 805.0
  162.0913 55612.3984375 28.0
  171.0916 33488.1015625 17.0
  172.0757 709464.0 363.0
  174.0787 656164.0 336.0
//