MassBank Record: HB001352

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Antipyrine; LC-ESI-ITFT; MS2; CE: 115%; R=15000; [M+H]+

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

ACCESSION: HB001352
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 115%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 115% (nominal)
AC$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$SPLASH: splash10-01wb-0900000000-df83efdb3eda9fbe247f
PK$ANNOTATION: 58.0649 C3H8N+ 1 58.0651 -4.55
  91.0543 C7H7+ 1 91.0542 0.83
  103.0539 C8H7+ 1 103.0542 -3.03
  104.0496 C7H6N+ 1 104.0495 1.64
  106.0653 C7H8N+ 1 106.0651 2.07
  117.0576 C8H7N+ 1 117.0573 2.6
  117.0699 C9H9+ 1 117.0699 -0.16
  118.0652 C8H8N+ 1 118.0651 0.85
  120.0808 C8H10N+ 1 120.0808 0.3
  130.0652 C9H8N+ 1 130.0651 0.68
  131.073 C9H9N+ 1 131.073 0.33
  132.0808 C9H10N+ 1 132.0808 0.45
  133.076 C8H9N2+ 1 133.076 -0.56
  134.0962 C9H12N+ 1 134.0964 -1.83
  144.0809 C10H10N+ 1 144.0808 0.59
  145.0648 C10H9O+ 1 145.0648 0.31
  146.0839 C9H10N2+ 1 146.0838 0.28
  146.0965 C10H12N+ 1 146.0964 0.57
  147.0917 C9H11N2+ 1 147.0917 0.37
  148.0756 C9H10NO+ 1 148.0757 -0.63
  158.0601 C10H8NO+ 1 158.06 0.38
  161.1074 C10H13N2+ 1 161.1073 0.27
  172.0757 C11H10NO+ 1 172.0757 0.28
  174.0789 C10H10N2O+ 1 174.0788 0.67
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  58.0649 14575.2001953125 28.0
  91.0543 12619.2001953125 24.0
  103.0539 6825.10009765625 13.0
  104.0496 23740.5 45.0
  106.0653 7848.2001953125 15.0
  117.0576 17743.0 34.0
  117.0699 21847.0 42.0
  118.0652 113976.0 220.0
  120.0808 125491.0 242.0
  130.0652 188227.0 364.0
  131.073 516102.0 999.0
  132.0808 105551.0 204.0
  133.076 48413.30078125 93.0
  134.0962 18775.900390625 36.0
  144.0809 394052.0 762.0
  145.0648 40491.6015625 78.0
  146.0839 320968.0 621.0
  146.0965 233885.0 452.0
  147.0917 321198.0 621.0
  148.0756 54968.0 106.0
  158.0601 14722.900390625 28.0
  161.1074 449936.0 870.0
  172.0757 176590.0 341.0
  174.0789 169063.0 327.0
//