MassBank Record: HB001316

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Antipyrine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+

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

ACCESSION: HB001316
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
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 5.562 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$SPLASH: splash10-000i-0900000000-919ec1ef004a45780040
PK$ANNOTATION: 56.0492 C3H6N+ 1 56.0495 -4.05
  58.0649 C3H8N+ 1 58.0651 -3.48
  70.0652 C4H8N+ 1 70.0651 1.32
  91.0545 C7H7+ 1 91.0542 2.56
  96.0681 C5H8N2+ 1 96.0682 -0.56
  104.0495 C7H6N+ 1 104.0495 0.27
  106.0651 C7H8N+ 1 106.0651 -0.1
  118.0652 C8H8N+ 1 118.0651 0.76
  120.0807 C8H10N+ 1 120.0808 -0.32
  130.0652 C9H8N+ 1 130.0651 0.63
  131.073 C9H9N+ 1 131.073 0.27
  132.0808 C9H10N+ 1 132.0808 0.49
  133.0762 C8H9N2+ 1 133.076 1.3
  144.0808 C10H10N+ 1 144.0808 0.32
  145.0648 C10H9O+ 1 145.0648 0.34
  146.0838 C9H10N2+ 1 146.0838 -0.01
  146.0964 C10H12N+ 1 146.0964 -0.13
  147.0917 C9H11N2+ 1 147.0917 0.19
  148.0753 C9H10NO+ 1 148.0757 -2.56
  149.0714 C8H9N2O+ 1 149.0709 2.89
  161.1074 C10H13N2+ 1 161.1073 0.17
  172.0758 C11H10NO+ 1 172.0757 0.41
  174.0787 C10H10N2O+ 1 174.0788 -0.1
  189.1022 C11H13N2O+ 1 189.1022 -0.11
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  56.0492 150716.0 11.0
  58.0649 128594.0 10.0
  70.0652 15308.7998046875 1.0
  91.0545 28355.0 2.0
  96.0681 84504.203125 6.0
  104.0495 89838.296875 7.0
  106.0651 37498.3984375 2.0
  118.0652 55769.5 4.0
  120.0807 81081.3984375 6.0
  130.0652 75237.8984375 5.0
  131.073 133881.0 10.0
  132.0808 61662.1015625 4.0
  133.0762 21352.30078125 1.0
  144.0808 151503.0 11.0
  145.0648 45484.8984375 3.0
  146.0838 160609.0 12.0
  146.0964 79605.796875 6.0
  147.0917 256764.0 20.0
  148.0753 30779.599609375 2.0
  149.0714 14367.900390625 1.0
  161.1074 369817.0 28.0
  172.0758 29868.900390625 2.0
  174.0787 123188.0 9.0
  189.1022 1.27397E7 999.0
//