MassBank Record: HB001314

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Antipyrine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+

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

ACCESSION: HB001314
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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$SPLASH: splash10-000i-0900000000-5df7775d07efb7b8ae4e
PK$ANNOTATION: 56.0492 C3H6N+ 1 56.0495 -4.9
  58.0649 C3H8N+ 1 58.0651 -3.76
  77.0387 C6H5+ 1 77.0386 1.47
  91.0542 C7H7+ 1 91.0542 0.1
  96.0444 C5H6NO+ 1 96.0444 0.45
  96.0682 C5H8N2+ 1 96.0682 -0.41
  98.0599 C5H8NO+ 1 98.06 -1.22
  103.0542 C8H7+ 1 103.0542 -0.24
  104.0495 C7H6N+ 1 104.0495 -0.13
  105.0335 C7H5O+ 1 105.0335 0.08
  105.0699 C8H9+ 1 105.0699 0.36
  106.0652 C7H8N+ 1 106.0651 0.75
  111.0553 C5H7N2O+ 1 111.0553 0.49
  115.0539 C9H7+ 1 115.0542 -2.65
  117.0574 C8H7N+ 1 117.0573 1.03
  117.0699 C9H9+ 1 117.0699 0.55
  118.0652 C8H8N+ 1 118.0651 0.4
  120.0808 C8H10N+ 1 120.0808 0.47
  129.0699 C10H9+ 1 129.0699 0.3
  130.0652 C9H8N+ 1 130.0651 0.8
  131.073 C9H9N+ 1 131.073 0.32
  132.0808 C9H10N+ 1 132.0808 0.09
  133.0521 C8H7NO+ 1 133.0522 -0.65
  133.076 C8H9N2+ 1 133.076 0.11
  134.0965 C9H12N+ 1 134.0964 0.65
  135.0553 C7H7N2O+ 1 135.0553 -0.07
  144.0809 C10H10N+ 1 144.0808 0.78
  145.0649 C10H9O+ 1 145.0648 0.92
  145.0757 C9H9N2+ 1 145.076 -1.94
  145.0888 C10H11N+ 1 145.0886 1.09
  146.0839 C9H10N2+ 1 146.0838 0.47
  146.0965 C10H12N+ 1 146.0964 0.24
  147.0917 C9H11N2+ 1 147.0917 0.15
  148.0757 C9H10NO+ 1 148.0757 -0.23
  149.071 C8H9N2O+ 1 149.0709 0.71
  154.065 C11H8N+ 1 154.0651 -0.86
  157.0522 C10H7NO+ 1 157.0522 -0.37
  158.0602 C10H8NO+ 1 158.06 1.09
  159.0918 C10H11N2+ 1 159.0917 0.76
  160.0996 C10H12N2+ 1 160.0995 0.58
  161.1074 C10H13N2+ 1 161.1073 0.39
  162.0913 C10H12NO+ 1 162.0913 0.06
  171.0915 C11H11N2+ 1 171.0917 -1.15
  172.0758 C11H10NO+ 1 172.0757 0.41
  174.0788 C10H10N2O+ 1 174.0788 0.45
  189.1023 C11H13N2O+ 1 189.1022 0.39
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  56.0492 11090.400390625 2.0
  58.0649 20587.099609375 5.0
  77.0387 4651.2998046875 1.0
  91.0542 20566.19921875 5.0
  96.0444 17820.099609375 4.0
  96.0682 16382.099609375 4.0
  98.0599 7011.89990234375 1.0
  103.0542 13425.400390625 3.0
  104.0495 41222.19921875 10.0
  105.0335 7691.7998046875 1.0
  105.0699 15724.2998046875 3.0
  106.0652 14088.099609375 3.0
  111.0553 20800.19921875 5.0
  115.0539 5208.2001953125 1.0
  117.0574 24325.5 6.0
  117.0699 26975.0 6.0
  118.0652 162949.0 40.0
  120.0808 168297.0 42.0
  129.0699 20204.0 5.0
  130.0652 259926.0 64.0
  131.073 726036.0 181.0
  132.0808 166426.0 41.0
  133.0521 11598.900390625 2.0
  133.076 73544.8984375 18.0
  134.0965 16899.19921875 4.0
  135.0553 28605.80078125 7.0
  144.0809 585638.0 146.0
  145.0649 75687.3984375 18.0
  145.0757 4608.2001953125 1.0
  145.0888 13324.0 3.0
  146.0839 428929.0 107.0
  146.0965 343478.0 85.0
  147.0917 403013.0 100.0
  148.0757 91427.3984375 22.0
  149.071 17931.599609375 4.0
  154.065 4624.7998046875 1.0
  157.0522 5153.60009765625 1.0
  158.0602 30549.400390625 7.0
  159.0918 12409.900390625 3.0
  160.0996 19821.80078125 4.0
  161.1074 567747.0 141.0
  162.0913 26308.0 6.0
  171.0915 12950.5 3.0
  172.0758 270808.0 67.0
  174.0788 244242.0 61.0
  189.1023 3999170.0 999.0
//