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$EXACT_MASS: 188.094999999999998863131622783839702606201171875
CH$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 150715.8 11
  58.0649 128593.8 10
  70.0652 15308.8 1
  91.0545 28355 2
  96.0681 84504.2 6
  104.0495 89838.3 7
  106.0651 37498.4 2
  118.0652 55769.5 4
  120.0807 81081.4 6
  130.0652 75237.9 5
  131.073 133880.6 10
  132.0808 61662.1 4
  133.0762 21352.3 1
  144.0808 151502.7 11
  145.0648 45484.9 3
  146.0838 160608.9 12
  146.0964 79605.8 6
  147.0917 256763.7 20
  148.0753 30779.6 2
  149.0714 14367.9 1
  161.1074 369816.9 28
  172.0758 29868.9 2
  174.0787 123188.1 9
  189.1022 12739698 999
//