MassBank Record: HB001342

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Antipyrine; LC-ESI-ITFT; MS2; CE: 95%; R=15000; [M+H]+

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

ACCESSION: HB001342
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-01wb-0900000000-1c5750e59a27b9182404
PK$ANNOTATION: 58.0649 C3H8N+ 1 58.0651 -3.79
  91.0544 C7H7+ 1 91.0542 1.65
  96.0443 C5H6NO+ 1 96.0444 -0.87
  96.0684 C5H8N2+ 1 96.0682 1.61
  103.0544 C8H7+ 1 103.0542 1.23
  104.0495 C7H6N+ 1 104.0495 0.21
  105.0698 C8H9+ 1 105.0699 -0.47
  111.0554 C5H7N2O+ 1 111.0553 0.83
  117.0573 C8H7N+ 1 117.0573 -0.4
  117.0699 C9H9+ 1 117.0699 -0.03
  118.0651 C8H8N+ 1 118.0651 0.13
  120.0808 C8H10N+ 1 120.0808 0.34
  129.0699 C10H9+ 1 129.0699 0.56
  130.0651 C9H8N+ 1 130.0651 0.1
  131.0729 C9H9N+ 1 131.073 -0.01
  132.0808 C9H10N+ 1 132.0808 0.22
  133.0523 C8H7NO+ 1 133.0522 0.39
  133.076 C8H9N2+ 1 133.076 0.12
  134.0964 C9H12N+ 1 134.0964 -0.14
  135.0553 C7H7N2O+ 1 135.0553 0.28
  144.0808 C10H10N+ 1 144.0808 0.27
  145.0649 C10H9O+ 1 145.0648 0.83
  145.0887 C10H11N+ 1 145.0886 0.79
  146.0839 C9H10N2+ 1 146.0838 0.18
  146.0964 C10H12N+ 1 146.0964 0.05
  147.0917 C9H11N2+ 1 147.0917 -0.03
  148.0757 C9H10NO+ 1 148.0757 -0.2
  149.0712 C8H9N2O+ 1 149.0709 1.66
  158.0602 C10H8NO+ 1 158.06 0.75
  159.092 C10H11N2+ 1 159.0917 2.07
  160.0997 C10H12N2+ 1 160.0995 1.21
  161.1074 C10H13N2+ 1 161.1073 0.17
  162.0914 C10H12NO+ 1 162.0913 0.13
  171.0917 C11H11N2+ 1 171.0917 0.03
  172.0757 C11H10NO+ 1 172.0757 0.27
  174.0788 C10H10N2O+ 1 174.0788 0.41
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  58.0649 30582.0 25.0
  91.0544 36786.80078125 31.0
  96.0443 17486.900390625 14.0
  96.0684 40479.5 34.0
  103.0544 33103.6015625 28.0
  104.0495 66340.5 56.0
  105.0698 21125.30078125 17.0
  111.0554 40163.6015625 34.0
  117.0573 39608.8984375 33.0
  117.0699 25850.19921875 21.0
  118.0651 257239.0 218.0
  120.0808 280472.0 237.0
  129.0699 33661.19921875 28.0
  130.0651 399225.0 338.0
  131.0729 1177940.0 999.0
  132.0808 279129.0 236.0
  133.0523 25127.400390625 21.0
  133.076 115752.0 98.0
  134.0964 26747.099609375 22.0
  135.0553 56968.1015625 48.0
  144.0808 993969.0 842.0
  145.0649 93939.5 79.0
  145.0887 32573.0 27.0
  146.0839 730413.0 619.0
  146.0964 571262.0 484.0
  147.0917 697940.0 591.0
  148.0757 159290.0 135.0
  149.0712 29347.0 24.0
  158.0602 58656.0 49.0
  159.092 15956.5 13.0
  160.0997 22139.80078125 18.0
  161.1074 1021060.0 865.0
  162.0914 46726.0 39.0
  171.0917 26105.80078125 22.0
  172.0757 454341.0 385.0
  174.0788 395276.0 335.0
//