MassBank Record: HB001312

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Antipyrine; LC-ESI-ITFT; MS2; CE: 35%; R=15000; [M+H]+

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

ACCESSION: HB001312
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35% (nominal)
AC$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 5.974 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$SPLASH: splash10-000i-0900000000-ad15f53dc6ec6f204f65
PK$ANNOTATION: 91.0543 C7H7+ 1 91.0542 0.77
  96.0683 C5H8N2+ 1 96.0682 0.62
  103.0543 C8H7+ 1 103.0542 0.95
  104.0495 C7H6N+ 1 104.0495 0.68
  105.0699 C8H9+ 1 105.0699 0.65
  111.0553 C5H7N2O+ 1 111.0553 0.29
  117.0574 C8H7N+ 1 117.0573 0.84
  117.0699 C9H9+ 1 117.0699 0.42
  118.0652 C8H8N+ 1 118.0651 0.46
  120.0808 C8H10N+ 1 120.0808 0.4
  129.0701 C10H9+ 1 129.0699 1.37
  130.0652 C9H8N+ 1 130.0651 0.56
  131.073 C9H9N+ 1 131.073 0.44
  132.0808 C9H10N+ 1 132.0808 0.32
  133.0761 C8H9N2+ 1 133.076 0.34
  134.0965 C9H12N+ 1 134.0964 0.42
  135.0553 C7H7N2O+ 1 135.0553 0.05
  144.0808 C10H10N+ 1 144.0808 0.46
  145.0649 C10H9O+ 1 145.0648 0.5
  146.0839 C9H10N2+ 1 146.0838 0.57
  146.0965 C10H12N+ 1 146.0964 0.24
  147.0917 C9H11N2+ 1 147.0917 0.15
  148.0757 C9H10NO+ 1 148.0757 0.29
  149.071 C8H9N2O+ 1 149.0709 0.71
  158.0601 C10H8NO+ 1 158.06 0.51
  160.0997 C10H12N2+ 1 160.0995 1.15
  161.1074 C10H13N2+ 1 161.1073 0.58
  162.0913 C10H12NO+ 1 162.0913 -0.32
  172.0758 C11H10NO+ 1 172.0757 0.68
  174.0789 C10H10N2O+ 1 174.0788 0.63
  189.1023 C11H13N2O+ 1 189.1022 0.23
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  91.0543 13436.900390625 1.0
  96.0683 17597.80078125 1.0
  103.0543 10551.400390625 1.0
  104.0495 32609.400390625 3.0
  105.0699 10615.0 1.0
  111.0553 16560.0 1.0
  117.0574 16121.7998046875 1.0
  117.0699 16898.30078125 1.0
  118.0652 124067.0 11.0
  120.0808 130130.0 12.0
  129.0701 15191.900390625 1.0
  130.0652 187748.0 17.0
  131.073 565859.0 53.0
  132.0808 121661.0 11.0
  133.0761 54981.80078125 5.0
  134.0965 12638.900390625 1.0
  135.0553 27374.80078125 2.0
  144.0808 453326.0 43.0
  145.0649 47545.0 4.0
  146.0839 329485.0 31.0
  146.0965 280287.0 26.0
  147.0917 313845.0 29.0
  148.0757 60576.30078125 5.0
  149.071 10712.400390625 1.0
  158.0601 23298.19921875 2.0
  160.0997 14449.599609375 1.0
  161.1074 449445.0 42.0
  162.0913 17141.30078125 1.0
  172.0758 206188.0 19.0
  174.0789 183577.0 17.0
  189.1023 1.05271E7 999.0
//