MassBank Record: HB001313

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Antipyrine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+

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

ACCESSION: HB001313
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
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$SPLASH: splash10-000i-0900000000-5971fde98093d977e4ff
PK$ANNOTATION: 56.0492 C3H6N+ 1 56.0495 -4.9
  58.0649 C3H8N+ 1 58.0651 -4.35
  70.065 C4H8N+ 1 70.0651 -1.91
  86.06 C4H8NO+ 1 86.06 0.09
  91.0543 C7H7+ 1 91.0542 0.68
  96.0443 C5H6NO+ 1 96.0444 -1.22
  96.0682 C5H8N2+ 1 96.0682 -0.25
  98.0601 C5H8NO+ 1 98.06 0.57
  104.0495 C7H6N+ 1 104.0495 0.09
  105.0336 C7H5O+ 1 105.0335 1.46
  105.07 C8H9+ 1 105.0699 0.79
  106.0651 C7H8N+ 1 106.0651 0.03
  111.0557 C5H7N2O+ 1 111.0553 3.45
  117.0571 C8H7N+ 1 117.0573 -1.44
  117.0699 C9H9+ 1 117.0699 0.23
  118.0651 C8H8N+ 1 118.0651 -0.32
  120.0808 C8H10N+ 1 120.0808 -0.04
  130.0652 C9H8N+ 1 130.0651 0.68
  131.073 C9H9N+ 1 131.073 0.09
  132.0808 C9H10N+ 1 132.0808 0.44
  133.0525 C8H7NO+ 1 133.0522 2.45
  133.076 C8H9N2+ 1 133.076 -0.01
  134.0965 C9H12N+ 1 134.0964 0.31
  135.0552 C7H7N2O+ 1 135.0553 -0.86
  144.0808 C10H10N+ 1 144.0808 0.15
  145.0648 C10H9O+ 1 145.0648 0.08
  146.0839 C9H10N2+ 1 146.0838 0.16
  146.0965 C10H12N+ 1 146.0964 0.24
  147.0917 C9H11N2+ 1 147.0917 -0.05
  148.0757 C9H10NO+ 1 148.0757 -0.12
  149.0709 C8H9N2O+ 1 149.0709 -0.52
  157.0519 C10H7NO+ 1 157.0522 -1.93
  158.0594 C10H8NO+ 1 158.06 -3.93
  161.1073 C10H13N2+ 1 161.1073 0.01
  172.0758 C11H10NO+ 1 172.0757 0.5
  174.0788 C10H10N2O+ 1 174.0788 0.28
  189.1022 C11H13N2O+ 1 189.1022 -0.1
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  56.0492 134400.0 22.0
  58.0649 142130.0 24.0
  70.065 14768.900390625 2.0
  86.06 6613.7998046875 1.0
  91.0543 32361.19921875 5.0
  96.0443 19227.599609375 3.0
  96.0682 77645.796875 13.0
  98.0601 17499.0 2.0
  104.0495 118762.0 20.0
  105.0336 6963.89990234375 1.0
  105.07 7192.7001953125 1.0
  106.0651 42526.5 7.0
  111.0557 9535.900390625 1.0
  117.0571 13300.599609375 2.0
  117.0699 23122.599609375 3.0
  118.0651 69383.703125 11.0
  120.0808 78204.6015625 13.0
  130.0652 90224.296875 15.0
  131.073 141304.0 24.0
  132.0808 82150.8984375 13.0
  133.0525 7713.10009765625 1.0
  133.076 22130.099609375 3.0
  134.0965 16027.400390625 2.0
  135.0552 6539.0 1.0
  144.0808 139319.0 23.0
  145.0648 49808.5 8.0
  146.0839 146004.0 24.0
  146.0965 57867.3984375 9.0
  147.0917 248592.0 42.0
  148.0757 20470.30078125 3.0
  149.0709 15951.0 2.0
  157.0519 7737.39990234375 1.0
  158.0594 9856.099609375 1.0
  161.1073 297347.0 50.0
  172.0758 38065.3984375 6.0
  174.0788 128507.0 21.0
  189.1022 5863340.0 999.0
//