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MassBank Record: MSBNK-HBM4EU-HB001349

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: MSBNK-HBM4EU-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$EXACT_MASS: 188.0950
CH$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: KEGG D01776
CH$LINK: PUBCHEM CID:2206
CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2121

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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 110% (nominal)
AC$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: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-01pk-0900000000-61a38e6951aeb7b2d66f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  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 27694.2 24
  91.0539 31715.7 27
  96.0444 24960 21
  96.0681 22914.5 20
  104.0492 71964.3 62
  111.0552 24053.3 20
  117.0573 35219.8 30
  118.065 244642.9 213
  120.0807 270252.5 235
  130.065 388167 338
  131.0728 1144569.5 999
  132.0807 301266.5 262
  133.0759 90814.6 79
  134.0968 31157 27
  135.055 40525.2 35
  144.0806 952379 831
  145.0646 100901.4 88
  145.0888 20896.6 18
  146.0837 699706.7 610
  146.0963 559700.2 488
  147.0915 699529 610
  148.0755 143634.1 125
  149.071 32895.5 28
  158.0601 52435 45
  160.099 28510.6 24
  161.1071 1009135.2 880
  162.0913 34679.8 30
  171.0909 25556.2 22
  172.0755 423105.6 369
  174.0785 407172.9 355
//

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