MassBank Record: HB001317

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Antipyrine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+

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

ACCESSION: HB001317
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$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 5.562 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$SPLASH: splash10-000i-0900000000-7a2752a908a26683aab4
PK$ANNOTATION: 56.0493 C3H6N+ 1 56.0495 -3.78
  58.065 C3H8N+ 1 58.0651 -2.82
  91.0542 C7H7+ 1 91.0542 -0.03
  96.0443 C5H6NO+ 1 96.0444 -0.82
  96.0683 C5H8N2+ 1 96.0682 1.1
  103.0544 C8H7+ 1 103.0542 1.73
  104.0495 C7H6N+ 1 104.0495 0.71
  105.0698 C8H9+ 1 105.0699 -0.78
  106.0651 C7H8N+ 1 106.0651 -0.24
  111.0554 C5H7N2O+ 1 111.0553 0.77
  115.0544 C9H7+ 1 115.0542 1.14
  117.0575 C8H7N+ 1 117.0573 1.28
  117.07 C9H9+ 1 117.0699 0.8
  118.0652 C8H8N+ 1 118.0651 0.76
  120.0809 C8H10N+ 1 120.0808 0.76
  129.0702 C10H9+ 1 129.0699 2.27
  130.0653 C9H8N+ 1 130.0651 0.98
  131.073 C9H9N+ 1 131.073 0.73
  132.0809 C9H10N+ 1 132.0808 0.6
  133.0524 C8H7NO+ 1 133.0522 1.23
  133.0761 C8H9N2+ 1 133.076 0.5
  134.0965 C9H12N+ 1 134.0964 0.7
  135.0553 C7H7N2O+ 1 135.0553 -0.02
  144.0809 C10H10N+ 1 144.0808 0.95
  145.0649 C10H9O+ 1 145.0648 0.55
  145.0888 C10H11N+ 1 145.0886 1.04
  146.084 C9H10N2+ 1 146.0838 0.83
  146.0965 C10H12N+ 1 146.0964 0.5
  147.0917 C9H11N2+ 1 147.0917 0.4
  148.0757 C9H10NO+ 1 148.0757 0.22
  149.0712 C8H9N2O+ 1 149.0709 1.87
  158.06 C10H8NO+ 1 158.06 0.04
  159.0918 C10H11N2+ 1 159.0917 0.95
  160.0997 C10H12N2+ 1 160.0995 1.51
  161.1074 C10H13N2+ 1 161.1073 0.73
  162.0915 C10H12NO+ 1 162.0913 0.85
  171.0916 C11H11N2+ 1 171.0917 -0.6
  172.0758 C11H10NO+ 1 172.0757 0.68
  174.0789 C10H10N2O+ 1 174.0788 0.52
  189.1023 C11H13N2O+ 1 189.1022 0.46
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  56.0493 13978.2998046875 1.0
  58.065 25056.19921875 2.0
  91.0542 26329.30078125 2.0
  96.0443 17674.900390625 1.0
  96.0683 34744.3984375 2.0
  103.0544 14182.599609375 1.0
  104.0495 50074.3984375 4.0
  105.0698 20021.69921875 1.0
  106.0651 14937.5 1.0
  111.0554 27293.19921875 2.0
  115.0544 11895.400390625 1.0
  117.0575 33935.19921875 2.0
  117.07 23300.599609375 1.0
  118.0652 230319.0 19.0
  120.0809 263284.0 22.0
  129.0702 24992.599609375 2.0
  130.0653 353163.0 29.0
  131.073 1055320.0 88.0
  132.0809 246975.0 20.0
  133.0524 21014.19921875 1.0
  133.0761 105504.0 8.0
  134.0965 26119.19921875 2.0
  135.0553 41575.6015625 3.0
  144.0809 855536.0 72.0
  145.0649 90784.703125 7.0
  145.0888 22592.599609375 1.0
  146.084 651715.0 54.0
  146.0965 507029.0 42.0
  147.0917 609604.0 51.0
  148.0757 143655.0 12.0
  149.0712 25202.5 2.0
  158.06 42862.69921875 3.0
  159.0918 12339.400390625 1.0
  160.0997 16503.69921875 1.0
  161.1074 821394.0 69.0
  162.0915 40246.6015625 3.0
  171.0916 15501.7998046875 1.0
  172.0758 393959.0 33.0
  174.0789 348518.0 29.0
  189.1023 1.18562E7 999.0
//