MassBank Record: HB001357

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Antipyrine; LC-ESI-ITFT; MS2; CE: 120%; R=15000; [M+H]+

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

ACCESSION: HB001357
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120% (nominal)
AC$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$SPLASH: splash10-01we-0900000000-4bbe367e89bb9769892b
PK$ANNOTATION: 91.054 C7H7+ 1 91.0542 -2.79
  103.0542 C8H7+ 1 103.0542 -0.06
  104.0495 C7H6N+ 1 104.0495 0.71
  117.0572 C8H7N+ 1 117.0573 -0.73
  118.0651 C8H8N+ 1 118.0651 0.06
  120.0808 C8H10N+ 1 120.0808 0.13
  130.0651 C9H8N+ 1 130.0651 -0.34
  131.0729 C9H9N+ 1 131.073 -0.22
  132.0807 C9H10N+ 1 132.0808 -0.46
  133.076 C8H9N2+ 1 133.076 -0.55
  144.0808 C10H10N+ 1 144.0808 0.16
  145.0649 C10H9O+ 1 145.0648 0.42
  146.0838 C9H10N2+ 1 146.0838 -0.22
  146.0964 C10H12N+ 1 146.0964 0.07
  147.0917 C9H11N2+ 1 147.0917 -0.01
  148.0757 C9H10NO+ 1 148.0757 -0.27
  161.1073 C10H13N2+ 1 161.1073 -0.1
  162.0912 C10H12NO+ 1 162.0913 -0.72
  172.0757 C11H10NO+ 1 172.0757 -0.15
  174.0788 C10H10N2O+ 1 174.0788 -0.04
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  91.054 6987.2998046875 23.0
  103.0542 7195.2001953125 24.0
  104.0495 17160.19921875 57.0
  117.0572 9492.400390625 31.0
  118.0651 60412.1015625 202.0
  120.0808 69594.1015625 232.0
  130.0651 107468.0 359.0
  131.0729 298426.0 999.0
  132.0807 66124.1015625 221.0
  133.076 31238.900390625 104.0
  144.0808 259680.0 869.0
  145.0649 27828.69921875 93.0
  146.0838 191226.0 640.0
  146.0964 145442.0 486.0
  147.0917 181591.0 607.0
  148.0757 39430.30078125 131.0
  161.1073 271348.0 908.0
  162.0912 10210.0 34.0
  172.0757 110440.0 369.0
  174.0788 108463.0 363.0
//