MassBank Record: HB001339

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Antipyrine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+

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

ACCESSION: HB001339
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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 5.710 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 189.1023
MS$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$SPLASH: splash10-01pk-0900000000-095749d85592a1cd42e1
PK$ANNOTATION: 56.0493 C3H6N+ 1 56.0495 -3.54
  58.0649 C3H8N+ 1 58.0651 -4.72
  70.065 C4H8N+ 1 70.0651 -1.63
  91.0544 C7H7+ 1 91.0542 1.61
  96.0444 C5H6NO+ 1 96.0444 0.57
  96.0682 C5H8N2+ 1 96.0682 -0.13
  103.0545 C8H7+ 1 103.0542 2.44
  104.0495 C7H6N+ 1 104.0495 -0.19
  105.0698 C8H9+ 1 105.0699 -0.57
  106.0647 C7H8N+ 1 106.0651 -3.84
  111.0554 C5H7N2O+ 1 111.0553 0.77
  115.0541 C9H7+ 1 115.0542 -1.37
  117.0573 C8H7N+ 1 117.0573 -0.04
  117.07 C9H9+ 1 117.0699 0.84
  118.0651 C8H8N+ 1 118.0651 -0.29
  120.0808 C8H10N+ 1 120.0808 0.06
  129.0699 C10H9+ 1 129.0699 -0.15
  130.0652 C9H8N+ 1 130.0651 0.22
  131.0729 C9H9N+ 1 131.073 -0.37
  132.0684 C8H8N2+ 1 132.0682 1.16
  132.0808 C9H10N+ 1 132.0808 -0.13
  133.0525 C8H7NO+ 1 133.0522 2.01
  133.076 C8H9N2+ 1 133.076 -0.33
  134.0967 C9H12N+ 1 134.0964 2.16
  135.0555 C7H7N2O+ 1 135.0553 1.79
  144.0808 C10H10N+ 1 144.0808 -0.17
  145.0648 C10H9O+ 1 145.0648 -0.13
  145.0888 C10H11N+ 1 145.0886 1.41
  146.0838 C9H10N2+ 1 146.0838 -0.25
  146.0964 C10H12N+ 1 146.0964 -0.06
  147.0916 C9H11N2+ 1 147.0917 -0.56
  148.0757 C9H10NO+ 1 148.0757 -0.11
  149.0705 C8H9N2O+ 1 149.0709 -2.65
  158.0601 C10H8NO+ 1 158.06 0.51
  159.0913 C10H11N2+ 1 159.0917 -2.5
  161.1073 C10H13N2+ 1 161.1073 -0.39
  162.0915 C10H12NO+ 1 162.0913 0.69
  172.0757 C11H10NO+ 1 172.0757 -0.12
  174.0787 C10H10N2O+ 1 174.0788 -0.24
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  56.0493 18523.0 15.0
  58.0649 25854.69921875 21.0
  70.065 13596.2998046875 11.0
  91.0544 39183.1015625 32.0
  96.0444 28920.099609375 23.0
  96.0682 31154.900390625 25.0
  103.0545 18682.80078125 15.0
  104.0495 90021.5 74.0
  105.0698 30795.900390625 25.0
  106.0647 26726.099609375 22.0
  111.0554 27585.69921875 22.0
  115.0541 18885.0 15.0
  117.0573 31081.19921875 25.0
  117.07 31477.19921875 26.0
  118.0651 268802.0 222.0
  120.0808 280988.0 232.0
  129.0699 31235.80078125 25.0
  130.0652 396077.0 327.0
  131.0729 1208870.0 999.0
  132.0684 17525.0 14.0
  132.0808 301296.0 248.0
  133.0525 27715.400390625 22.0
  133.076 155499.0 128.0
  134.0967 23681.19921875 19.0
  135.0555 52684.80078125 43.0
  144.0808 1012290.0 836.0
  145.0648 101044.0 83.0
  145.0888 16350.900390625 13.0
  146.0838 753210.0 622.0
  146.0964 617732.0 510.0
  147.0916 754402.0 623.0
  148.0757 161659.0 133.0
  149.0705 36843.69921875 30.0
  158.0601 65929.8984375 54.0
  159.0913 17236.5 14.0
  161.1073 1116880.0 922.0
  162.0915 50208.6015625 41.0
  172.0757 483871.0 399.0
  174.0787 435486.0 359.0
//