MassBank Record: HB001344

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Antipyrine; LC-ESI-ITFT; MS2; CE: 105%; R=15000; [M+H]+

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

ACCESSION: HB001344
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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 5.578 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 189.1024
MS$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$SPLASH: splash10-007k-0900000000-6558268b1063516f1cce
PK$ANNOTATION: 56.0492 C3H6N+ 1 56.0495 -4.7
  58.0649 C3H8N+ 1 58.0651 -4.44
  91.0542 C7H7+ 1 91.0542 -0.2
  96.0444 C5H6NO+ 1 96.0444 0.48
  96.0682 C5H8N2+ 1 96.0682 0.26
  103.0543 C8H7+ 1 103.0542 0.93
  104.0495 C7H6N+ 1 104.0495 0.07
  105.0699 C8H9+ 1 105.0699 -0.04
  106.0652 C7H8N+ 1 106.0651 0.57
  111.0552 C5H7N2O+ 1 111.0553 -0.89
  117.0574 C8H7N+ 1 117.0573 0.45
  117.07 C9H9+ 1 117.0699 0.68
  118.0652 C8H8N+ 1 118.0651 0.26
  120.0808 C8H10N+ 1 120.0808 0.4
  129.0699 C10H9+ 1 129.0699 -0.03
  130.0652 C9H8N+ 1 130.0651 0.34
  131.0729 C9H9N+ 1 131.073 -0.01
  132.0808 C9H10N+ 1 132.0808 0.33
  133.0522 C8H7NO+ 1 133.0522 0.16
  133.076 C8H9N2+ 1 133.076 -0.23
  134.0965 C9H12N+ 1 134.0964 0.43
  135.0553 C7H7N2O+ 1 135.0553 -0.17
  144.0808 C10H10N+ 1 144.0808 0.48
  145.0649 C10H9O+ 1 145.0648 0.94
  145.0889 C10H11N+ 1 145.0886 2.27
  146.0839 C9H10N2+ 1 146.0838 0.07
  146.0964 C10H12N+ 1 146.0964 -0.05
  147.0917 C9H11N2+ 1 147.0917 -0.03
  148.0757 C9H10NO+ 1 148.0757 -0.1
  149.0709 C8H9N2O+ 1 149.0709 -0.18
  158.06 C10H8NO+ 1 158.06 -0.12
  159.0916 C10H11N2+ 1 159.0917 -0.52
  160.0994 C10H12N2+ 1 160.0995 -0.7
  161.1073 C10H13N2+ 1 161.1073 0.08
  162.0914 C10H12NO+ 1 162.0913 0.5
  171.0915 C11H11N2+ 1 171.0917 -0.95
  172.0757 C11H10NO+ 1 172.0757 0
  174.0788 C10H10N2O+ 1 174.0788 -0.03
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  56.0492 11489.400390625 16.0
  58.0649 15029.2001953125 21.0
  91.0542 18285.599609375 26.0
  96.0444 18231.099609375 26.0
  96.0682 24357.69921875 34.0
  103.0543 8995.0 12.0
  104.0495 47918.1015625 68.0
  105.0699 19378.0 27.0
  106.0652 12642.2001953125 18.0
  111.0552 21941.599609375 31.0
  117.0574 23064.599609375 32.0
  117.07 26418.19921875 37.0
  118.0652 146376.0 208.0
  120.0808 175659.0 250.0
  129.0699 20033.400390625 28.0
  130.0652 252661.0 360.0
  131.0729 700080.0 999.0
  132.0808 165827.0 236.0
  133.0522 13902.900390625 19.0
  133.076 76863.6015625 109.0
  134.0965 19663.099609375 28.0
  135.0553 32082.69921875 45.0
  144.0808 569113.0 812.0
  145.0649 67786.5 96.0
  145.0889 11696.7998046875 16.0
  146.0839 463416.0 661.0
  146.0964 354097.0 505.0
  147.0917 428058.0 610.0
  148.0757 86399.3984375 123.0
  149.0709 18112.900390625 25.0
  158.06 33936.8984375 48.0
  159.0916 7205.60009765625 10.0
  160.0994 19641.30078125 28.0
  161.1073 612521.0 874.0
  162.0914 30117.80078125 42.0
  171.0915 11172.099609375 15.0
  172.0757 256935.0 366.0
  174.0788 242747.0 346.0
//