MassBank Record: HB001337

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Antipyrine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+

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

ACCESSION: HB001337
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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 5.710 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$SPLASH: splash10-01wb-0900000000-fa499e7dd095846f9942
PK$ANNOTATION: 55.0542 C4H7+ 1 55.0542 -0.04
  56.0492 C3H6N+ 1 56.0495 -4.84
  70.065 C4H8N+ 1 70.0651 -1.95
  86.0602 C4H8NO+ 1 86.06 2.23
  91.0542 C7H7+ 1 91.0542 -0.4
  96.0444 C5H6NO+ 1 96.0444 0.01
  96.0683 C5H8N2+ 1 96.0682 0.59
  98.0598 C5H8NO+ 1 98.06 -2.8
  103.0542 C8H7+ 1 103.0542 -0.3
  104.0495 C7H6N+ 1 104.0495 0.69
  105.0333 C7H5O+ 1 105.0335 -2.16
  105.0699 C8H9+ 1 105.0699 0.01
  106.0651 C7H8N+ 1 106.0651 -0.53
  111.0553 C5H7N2O+ 1 111.0553 0.49
  115.054 C9H7+ 1 115.0542 -2.1
  117.0574 C8H7N+ 1 117.0573 0.8
  117.0699 C9H9+ 1 117.0699 0.52
  118.0652 C8H8N+ 1 118.0651 0.29
  119.0607 C7H7N2+ 1 119.0604 2.57
  120.0808 C8H10N+ 1 120.0808 0.25
  129.07 C10H9+ 1 129.0699 0.79
  130.0652 C9H8N+ 1 130.0651 0.33
  131.0729 C9H9N+ 1 131.073 -0.13
  132.0807 C9H10N+ 1 132.0808 -0.24
  133.0523 C8H7NO+ 1 133.0522 0.4
  133.0759 C8H9N2+ 1 133.076 -0.67
  134.0963 C9H12N+ 1 134.0964 -0.68
  135.0553 C7H7N2O+ 1 135.0553 -0.02
  144.0808 C10H10N+ 1 144.0808 0.46
  145.0648 C10H9O+ 1 145.0648 0.29
  145.0886 C10H11N+ 1 145.0886 0.15
  146.0839 C9H10N2+ 1 146.0838 0.06
  146.0964 C10H12N+ 1 146.0964 -0.06
  147.0917 C9H11N2+ 1 147.0917 -0.15
  148.0756 C9H10NO+ 1 148.0757 -0.42
  149.0709 C8H9N2O+ 1 149.0709 -0.29
  157.052 C10H7NO+ 1 157.0522 -1.53
  158.06 C10H8NO+ 1 158.06 -0.07
  159.0917 C10H11N2+ 1 159.0917 0.18
  161.1073 C10H13N2+ 1 161.1073 -0.1
  162.0915 C10H12NO+ 1 162.0913 0.78
  172.0757 C11H10NO+ 1 172.0757 0.15
  174.0788 C10H10N2O+ 1 174.0788 -0.07
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  55.0542 6942.2001953125 5.0
  56.0492 18184.599609375 14.0
  70.065 7736.10009765625 6.0
  86.0602 8928.099609375 7.0
  91.0542 30004.0 24.0
  96.0444 30915.599609375 24.0
  96.0683 45366.6015625 36.0
  98.0598 7456.10009765625 6.0
  103.0542 29645.099609375 23.0
  104.0495 73660.8984375 59.0
  105.0333 12958.7998046875 10.0
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  106.0651 21793.400390625 17.0
  111.0553 38971.69921875 31.0
  115.054 13735.0 11.0
  117.0574 37821.1015625 30.0
  117.0699 31350.69921875 25.0
  118.0652 272436.0 219.0
  119.0607 8532.7001953125 6.0
  120.0808 293706.0 237.0
  129.07 36176.1015625 29.0
  130.0652 414634.0 334.0
  131.0729 1237710.0 999.0
  132.0807 275386.0 222.0
  133.0523 26053.5 21.0
  133.0759 125323.0 101.0
  134.0963 33919.1015625 27.0
  135.0553 52296.1015625 42.0
  144.0808 989391.0 798.0
  145.0648 102811.0 82.0
  145.0886 28382.69921875 22.0
  146.0839 736487.0 594.0
  146.0964 601783.0 485.0
  147.0917 701335.0 566.0
  148.0756 156375.0 126.0
  149.0709 29698.30078125 23.0
  157.052 12717.2998046875 10.0
  158.06 67030.3984375 54.0
  159.0917 20500.599609375 16.0
  161.1073 1025090.0 827.0
  162.0915 44375.6015625 35.0
  172.0757 459038.0 370.0
  174.0788 414993.0 334.0
//