MassBank Record: HB001351

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Antipyrine; LC-ESI-ITFT; MS2; CE: 160%; R=15000; [M+H]+

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

ACCESSION: HB001351
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 160%; 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$EXACT_MASS: 188.094999999999998863131622783839702606201171875
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 160% (nominal)
AC$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 5.555 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$SPLASH: splash10-056r-9800000000-23045a4ba7a106a979c6
PK$ANNOTATION: 54.0336 C3H4N+ 1 54.0338 -4.22
  58.0649 C3H8N+ 1 58.0651 -4.02
  65.0384 C5H5+ 1 65.0386 -2.66
  68.0493 C4H6N+ 1 68.0495 -2.78
  77.0385 C6H5+ 1 77.0386 -0.66
  78.0464 C6H6+ 1 78.0464 -0.61
  79.0417 C5H5N+ 1 79.0417 1.21
  79.0542 C6H7+ 1 79.0542 -0.08
  81.0447 C4H5N2+ 1 81.0447 0.14
  82.0288 C4H4NO+ 1 82.0287 1.06
  89.0386 C7H5+ 1 89.0386 0.33
  90.0465 C7H6+ 1 90.0464 1.6
  91.0542 C7H7+ 1 91.0542 -0.09
  92.0493 C6H6N+ 1 92.0495 -1.88
  93.0573 C6H7N+ 1 93.0573 0.1
  95.0491 C6H7O+ 1 95.0491 -0.24
  95.0605 C5H7N2+ 1 95.0604 1.57
  98.06 C5H8NO+ 1 98.06 -0.77
  102.0464 C8H6+ 1 102.0464 0.16
  103.0542 C8H7+ 1 103.0542 -0.22
  104.0495 C7H6N+ 1 104.0495 -0.12
  105.0447 C6H5N2+ 1 105.0447 -0.37
  106.0651 C7H8N+ 1 106.0651 -0.16
  115.0542 C9H7+ 1 115.0542 0
  117.0573 C8H7N+ 1 117.0573 -0.27
  118.0651 C8H8N+ 1 118.0651 0.01
  128.0495 C9H6N+ 1 128.0495 -0.03
  130.0651 C9H8N+ 1 130.0651 -0.14
  131.0602 C8H7N2+ 1 131.0604 -1.04
  132.0682 C8H8N2+ 1 132.0682 -0.11
  144.0803 C10H10N+ 1 144.0808 -3.54
  145.0759 C9H9N2+ 1 145.076 -0.77
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  54.0336 30205.7 28
  58.0649 106404.6 101
  65.0384 250213.7 237
  68.0493 25461.8 24
  77.0385 1050627.6 999
  78.0464 92632.4 88
  79.0417 18408.3 17
  79.0542 109196.4 103
  81.0447 35672.9 33
  82.0288 26936.3 25
  89.0386 60052.7 57
  90.0465 62260.4 59
  91.0542 234980.2 223
  92.0493 42483.3 40
  93.0573 32722 31
  95.0491 223103 212
  95.0605 27163.4 25
  98.06 23947.8 22
  102.0464 69757.4 66
  103.0542 81747.9 77
  104.0495 278087.1 264
  105.0447 933044.8 887
  106.0651 116574.6 110
  115.0542 179461.8 170
  117.0573 86865.8 82
  118.0651 55989.2 53
  128.0495 33931.5 32
  130.0651 180106.8 171
  131.0602 167413.5 159
  132.0682 23795.5 22
  144.0803 18176.8 17
  145.0759 45872.2 43
//