MassBank Record: HB001349

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Antipyrine; LC-ESI-ITFT; MS2; CE: 110%; R=15000; [M+H]+

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

ACCESSION: HB001349
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 110%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110% (nominal)
AC$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 5.674 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$SPLASH: splash10-01pk-0900000000-61a38e6951aeb7b2d66f
PK$ANNOTATION: 58.0648 C3H8N+ 1 58.0651 -4.95
  91.0539 C7H7+ 1 91.0542 -3.12
  96.0444 C5H6NO+ 1 96.0444 0.24
  96.0681 C5H8N2+ 1 96.0682 -1.41
  104.0492 C7H6N+ 1 104.0495 -2.2
  111.0552 C5H7N2O+ 1 111.0553 -0.8
  117.0573 C8H7N+ 1 117.0573 0.22
  118.065 C8H8N+ 1 118.0651 -1.05
  120.0807 C8H10N+ 1 120.0808 -0.53
  130.065 C9H8N+ 1 130.0651 -1.34
  131.0728 C9H9N+ 1 131.073 -1.21
  132.0807 C9H10N+ 1 132.0808 -0.87
  133.0759 C8H9N2+ 1 133.076 -1.19
  134.0968 C9H12N+ 1 134.0964 2.55
  135.055 C7H7N2O+ 1 135.0553 -2.47
  144.0806 C10H10N+ 1 144.0808 -1.03
  145.0646 C10H9O+ 1 145.0648 -1.1
  145.0888 C10H11N+ 1 145.0886 1.49
  146.0837 C9H10N2+ 1 146.0838 -1.13
  146.0963 C10H12N+ 1 146.0964 -0.94
  147.0915 C9H11N2+ 1 147.0917 -1.44
  148.0755 C9H10NO+ 1 148.0757 -1.28
  149.071 C8H9N2O+ 1 149.0709 0.28
  158.0601 C10H8NO+ 1 158.06 0.14
  160.099 C10H12N2+ 1 160.0995 -3.32
  161.1071 C10H13N2+ 1 161.1073 -1.3
  162.0913 C10H12NO+ 1 162.0913 -0.03
  171.0909 C11H11N2+ 1 171.0917 -4.5
  172.0755 C11H10NO+ 1 172.0757 -1.07
  174.0785 C10H10N2O+ 1 174.0788 -1.56
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  58.0648 27694.19921875 24.0
  91.0539 31715.69921875 27.0
  96.0444 24960.0 21.0
  96.0681 22914.5 20.0
  104.0492 71964.296875 62.0
  111.0552 24053.30078125 20.0
  117.0573 35219.80078125 30.0
  118.065 244643.0 213.0
  120.0807 270252.0 235.0
  130.065 388167.0 338.0
  131.0728 1144570.0 999.0
  132.0807 301266.0 262.0
  133.0759 90814.6015625 79.0
  134.0968 31157.0 27.0
  135.055 40525.19921875 35.0
  144.0806 952379.0 831.0
  145.0646 100901.0 88.0
  145.0888 20896.599609375 18.0
  146.0837 699707.0 610.0
  146.0963 559700.0 488.0
  147.0915 699529.0 610.0
  148.0755 143634.0 125.0
  149.071 32895.5 28.0
  158.0601 52435.0 45.0
  160.099 28510.599609375 24.0
  161.1071 1009140.0 880.0
  162.0913 34679.80078125 30.0
  171.0909 25556.19921875 22.0
  172.0755 423106.0 369.0
  174.0785 407173.0 355.0
//