MassBank Record: HB001320

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Antipyrine; LC-ESI-ITFT; MS2; CE: 65%; R=15000; [M+H]+

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

ACCESSION: HB001320
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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 5.562 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 189.1022
MS$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$SPLASH: splash10-000i-1900000000-0640bdf863fc04fe54e9
PK$ANNOTATION: 56.0493 C3H6N+ 1 56.0495 -3.24
  58.065 C3H8N+ 1 58.0651 -2.96
  70.0651 C4H8N+ 1 70.0651 -0.42
  77.0386 C6H5+ 1 77.0386 0.01
  79.0542 C6H7+ 1 79.0542 -0.04
  86.0601 C4H8NO+ 1 86.06 0.31
  91.0543 C7H7+ 1 91.0542 0.47
  94.0651 C6H8N+ 1 94.0651 -0.72
  95.0604 C5H7N2+ 1 95.0604 0.18
  96.0445 C5H6NO+ 1 96.0444 1.09
  96.0683 C5H8N2+ 1 96.0682 0.63
  98.0601 C5H8NO+ 1 98.06 0.78
  103.0544 C8H7+ 1 103.0542 1.81
  104.0495 C7H6N+ 1 104.0495 0.64
  105.0336 C7H5O+ 1 105.0335 1.05
  105.07 C8H9+ 1 105.0699 0.75
  106.0652 C7H8N+ 1 106.0651 0.55
  111.0554 C5H7N2O+ 1 111.0553 1.25
  115.0542 C9H7+ 1 115.0542 -0.12
  117.0574 C8H7N+ 1 117.0573 0.96
  117.0699 C9H9+ 1 117.0699 0.54
  118.0652 C8H8N+ 1 118.0651 0.31
  119.0604 C7H7N2+ 1 119.0604 0.15
  120.0809 C8H10N+ 1 120.0808 0.63
  129.0694 C10H9+ 1 129.0699 -3.76
  130.0652 C9H8N+ 1 130.0651 0.86
  131.073 C9H9N+ 1 131.073 0.38
  132.0808 C9H10N+ 1 132.0808 0.37
  133.0523 C8H7NO+ 1 133.0522 0.66
  133.0761 C8H9N2+ 1 133.076 0.85
  134.0965 C9H12N+ 1 134.0964 0.58
  135.0555 C7H7N2O+ 1 135.0553 1.33
  144.0809 C10H10N+ 1 144.0808 0.74
  145.0649 C10H9O+ 1 145.0648 0.66
  145.076 C9H9N2+ 1 145.076 0.01
  145.0886 C10H11N+ 1 145.0886 0.09
  146.084 C9H10N2+ 1 146.0838 0.72
  146.0965 C10H12N+ 1 146.0964 0.18
  147.0917 C9H11N2+ 1 147.0917 0.3
  148.0757 C9H10NO+ 1 148.0757 -0.19
  149.071 C8H9N2O+ 1 149.0709 0.13
  157.0522 C10H7NO+ 1 157.0522 -0.25
  158.0603 C10H8NO+ 1 158.06 1.39
  159.0918 C10H11N2+ 1 159.0917 0.95
  160.0994 C10H12N2+ 1 160.0995 -0.87
  161.1074 C10H13N2+ 1 161.1073 0.45
  162.0906 C10H12NO+ 1 162.0913 -4.51
  171.0915 C11H11N2+ 1 171.0917 -1.05
  172.0757 C11H10NO+ 1 172.0757 0.14
  174.0788 C10H10N2O+ 1 174.0788 0.25
  189.1023 C11H13N2O+ 1 189.1022 0.3
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  56.0493 660906.0 143.0
  58.065 630370.0 136.0
  70.0651 42514.19921875 9.0
  77.0386 67112.5 14.0
  79.0542 14219.5 3.0
  86.0601 19950.099609375 4.0
  91.0543 150701.0 32.0
  94.0651 20056.5 4.0
  95.0604 55465.6015625 12.0
  96.0445 52148.5 11.0
  96.0683 381272.0 82.0
  98.0601 148141.0 32.0
  103.0544 40850.1015625 8.0
  104.0495 771178.0 167.0
  105.0336 38118.1015625 8.0
  105.07 48133.1015625 10.0
  106.0652 439535.0 95.0
  111.0554 23343.900390625 5.0
  115.0542 25614.30078125 5.0
  117.0574 77167.0 16.0
  117.0699 180200.0 39.0
  118.0652 331025.0 71.0
  119.0604 11256.099609375 2.0
  120.0809 287499.0 62.0
  129.0694 11121.2998046875 2.0
  130.0652 368199.0 79.0
  131.073 506106.0 109.0
  132.0808 253466.0 55.0
  133.0523 69489.796875 15.0
  133.0761 65418.6015625 14.0
  134.0965 73726.296875 16.0
  135.0555 18111.099609375 3.0
  144.0809 469141.0 101.0
  145.0649 199206.0 43.0
  145.076 55829.6015625 12.0
  145.0886 19587.80078125 4.0
  146.084 499740.0 108.0
  146.0965 111773.0 24.0
  147.0917 822153.0 178.0
  148.0757 54735.5 11.0
  149.071 56800.30078125 12.0
  157.0522 59452.5 12.0
  158.0603 33225.80078125 7.0
  159.0918 16436.599609375 3.0
  160.0994 27908.400390625 6.0
  161.1074 552797.0 120.0
  162.0906 9625.599609375 2.0
  171.0915 10078.400390625 2.0
  172.0757 100129.0 21.0
  174.0788 405126.0 88.0
  189.1023 4598480.0 999.0
//