MassBank Record: HB001354

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Antipyrine; LC-ESI-ITFT; MS2; CE: 125%; R=15000; [M+H]+

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

ACCESSION: HB001354
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 125%; 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$EXACT_MASS: 188.094999999999998863131622783839702606201171875
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 125% (nominal)
AC$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 5.555 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$SPLASH: splash10-01pk-0900000000-c464375f14a4ad127ae5
PK$ANNOTATION: 104.0494 C7H6N+ 1 104.0495 -0.71
  117.0698 C9H9+ 1 117.0699 -0.88
  118.0652 C8H8N+ 1 118.0651 0.21
  120.0807 C8H10N+ 1 120.0808 -0.46
  130.0651 C9H8N+ 1 130.0651 -0.14
  131.0729 C9H9N+ 1 131.073 -0.36
  132.0808 C9H10N+ 1 132.0808 0.22
  133.076 C8H9N2+ 1 133.076 -0.21
  134.0963 C9H12N+ 1 134.0964 -1.03
  144.0808 C10H10N+ 1 144.0808 0.17
  145.0649 C10H9O+ 1 145.0648 0.52
  146.0838 C9H10N2+ 1 146.0838 -0.35
  146.0964 C10H12N+ 1 146.0964 -0.47
  147.0917 C9H11N2+ 1 147.0917 0.48
  148.0758 C9H10NO+ 1 148.0757 0.5
  158.0597 C10H8NO+ 1 158.06 -2.04
  161.1073 C10H13N2+ 1 161.1073 -0.11
  172.0757 C11H10NO+ 1 172.0757 0.02
  174.0788 C10H10N2O+ 1 174.0788 0.05
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  104.0494 8412.7 45
  117.0698 7698.5 41
  118.0652 47290.4 257
  120.0807 45635.8 248
  130.0651 57883 314
  131.0729 181544.2 987
  132.0808 39813.2 216
  133.076 27735.6 150
  134.0963 9220 50
  144.0808 152492.5 829
  145.0649 14037.9 76
  146.0838 119011.5 647
  146.0964 83515.1 454
  147.0917 105938.2 576
  148.0758 26236.7 142
  158.0597 12848.7 69
  161.1073 183674.3 999
  172.0757 79248.7 431
  174.0788 72981.9 396
//