MassBank Record: HB001359

Home Search Record Index Data Privacy Imprint

Antipyrine; LC-ESI-ITFT; MS2; CE: 130%; R=15000; [M+H]+

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

ACCESSION: HB001359
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 130%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130% (nominal)
AC$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 5.733 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$SPLASH: splash10-01pn-0900000000-23d56da9e71a22f6d2a8
PK$ANNOTATION: 104.0497 C7H6N+ 1 104.0495 2.54
  118.065 C8H8N+ 1 118.0651 -1.3
  120.081 C8H10N+ 1 120.0808 1.84
  130.0651 C9H8N+ 1 130.0651 -0.34
  131.073 C9H9N+ 1 131.073 0.01
  132.0808 C9H10N+ 1 132.0808 0.35
  133.0756 C8H9N2+ 1 133.076 -3.19
  144.0808 C10H10N+ 1 144.0808 0.05
  145.065 C10H9O+ 1 145.0648 1.15
  146.0838 C9H10N2+ 1 146.0838 -0.12
  146.0964 C10H12N+ 1 146.0964 0.07
  147.0917 C9H11N2+ 1 147.0917 0.2
  148.0757 C9H10NO+ 1 148.0757 0.35
  161.1074 C10H13N2+ 1 161.1073 0.28
  162.0911 C10H12NO+ 1 162.0913 -1.19
  172.0756 C11H10NO+ 1 172.0757 -0.33
  174.0789 C10H10N2O+ 1 174.0788 0.75
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  104.0497 7081.3 87
  118.065 17613.2 218
  120.081 16973.2 210
  130.0651 26231.2 325
  131.073 80452.5 999
  132.0808 17563.6 218
  133.0756 4727.4 58
  144.0808 66393.4 824
  145.065 7294.5 90
  146.0838 43558.2 540
  146.0964 36877.2 457
  147.0917 49034.5 608
  148.0757 8971.1 111
  161.1074 76672.6 952
  162.0911 4334.4 53
  172.0756 33136.2 411
  174.0789 28997.4 360
//