MassBank Record: HB001327

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Antipyrine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+

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

ACCESSION: HB001327
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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 5.661 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$SPLASH: splash10-000t-0900000000-20c7e24001e8b83dace4
PK$ANNOTATION: 55.054 C4H7+ 1 55.0542 -4.51
  56.0493 C3H6N+ 1 56.0495 -3.35
  58.0649 C3H8N+ 1 58.0651 -3.29
  77.0385 C6H5+ 1 77.0386 -1.4
  86.0601 C4H8NO+ 1 86.06 0.75
  91.0543 C7H7+ 1 91.0542 0.73
  94.065 C6H8N+ 1 94.0651 -1.06
  95.0602 C5H7N2+ 1 95.0604 -1.83
  96.0444 C5H6NO+ 1 96.0444 0.07
  96.0682 C5H8N2+ 1 96.0682 0.48
  98.0596 C5H8NO+ 1 98.06 -4.39
  103.0542 C8H7+ 1 103.0542 0.19
  104.0495 C7H6N+ 1 104.0495 -0.09
  105.0336 C7H5O+ 1 105.0335 1.34
  105.07 C8H9+ 1 105.0699 0.75
  106.0649 C7H8N+ 1 106.0651 -1.89
  111.0554 C5H7N2O+ 1 111.0553 0.65
  115.0542 C9H7+ 1 115.0542 -0.24
  117.0574 C8H7N+ 1 117.0573 0.87
  117.0699 C9H9+ 1 117.0699 -0.07
  118.0651 C8H8N+ 1 118.0651 0.11
  119.0602 C7H7N2+ 1 119.0604 -1.26
  120.0808 C8H10N+ 1 120.0808 0.27
  129.0701 C10H9+ 1 129.0699 1.99
  130.0652 C9H8N+ 1 130.0651 0.59
  131.073 C9H9N+ 1 131.073 0.01
  132.0808 C9H10N+ 1 132.0808 -0.1
  133.0522 C8H7NO+ 1 133.0522 0.1
  133.076 C8H9N2+ 1 133.076 0.05
  134.0966 C9H12N+ 1 134.0964 1.07
  135.0554 C7H7N2O+ 1 135.0553 0.59
  144.0809 C10H10N+ 1 144.0808 0.7
  145.0649 C10H9O+ 1 145.0648 0.63
  145.0758 C9H9N2+ 1 145.076 -1.28
  145.0885 C10H11N+ 1 145.0886 -0.67
  146.0839 C9H10N2+ 1 146.0838 0.29
  146.0964 C10H12N+ 1 146.0964 -0.05
  147.0917 C9H11N2+ 1 147.0917 -0.03
  148.0757 C9H10NO+ 1 148.0757 -0.2
  149.0709 C8H9N2O+ 1 149.0709 -0.4
  154.0652 C11H8N+ 1 154.0651 0.29
  157.052 C10H7NO+ 1 157.0522 -1.21
  158.0602 C10H8NO+ 1 158.06 1.01
  159.0918 C10H11N2+ 1 159.0917 0.96
  160.0995 C10H12N2+ 1 160.0995 0
  161.1073 C10H13N2+ 1 161.1073 0
  162.0913 C10H12NO+ 1 162.0913 -0.34
  171.0916 C11H11N2+ 1 171.0917 -0.31
  172.0757 C11H10NO+ 1 172.0757 0.09
  174.0788 C10H10N2O+ 1 174.0788 -0.05
  189.1023 C11H13N2O+ 1 189.1022 0.2
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  55.054 11174.2001953125 6.0
  56.0493 22229.19921875 13.0
  58.0649 59719.1015625 36.0
  77.0385 7567.7001953125 4.0
  86.0601 10242.099609375 6.0
  91.0543 42084.1015625 25.0
  94.065 10316.2998046875 6.0
  95.0602 12146.7001953125 7.0
  96.0444 41212.6015625 24.0
  96.0682 54291.0 32.0
  98.0596 7650.10009765625 4.0
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  105.0336 10259.400390625 6.0
  105.07 32030.30078125 19.0
  106.0649 25004.400390625 15.0
  111.0554 46609.30078125 28.0
  115.0542 18373.19921875 11.0
  117.0574 58024.8984375 35.0
  117.0699 59378.19921875 35.0
  118.0651 390413.0 236.0
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  129.0701 45397.3984375 27.0
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  131.073 1650680.0 999.0
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  133.076 188759.0 114.0
  134.0966 37047.6015625 22.0
  135.0554 71679.5 43.0
  144.0809 1374530.0 831.0
  145.0649 155232.0 93.0
  145.0758 13817.0 8.0
  145.0885 37838.69921875 22.0
  146.0839 1067520.0 646.0
  146.0964 813956.0 492.0
  147.0917 978254.0 592.0
  148.0757 221462.0 134.0
  149.0709 39768.6015625 24.0
  154.0652 16165.900390625 9.0
  157.052 15310.099609375 9.0
  158.0602 87495.6015625 52.0
  159.0918 27541.5 16.0
  160.0995 46598.3984375 28.0
  161.1073 1366730.0 827.0
  162.0913 60780.30078125 36.0
  171.0916 37644.0 22.0
  172.0757 631891.0 382.0
  174.0788 601593.0 364.0
  189.1023 455620.0 275.0
//