MassBank Record: HB001346

Home Search Record Index Data Privacy Imprint

Antipyrine; LC-ESI-ITFT; MS2; CE: 135%; R=15000; [M+H]+

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

ACCESSION: HB001346
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 135%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 135% (nominal)
AC$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 5.674 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$SPLASH: splash10-0a4i-9700000000-d8c3c5b1e27f2dc76359
PK$ANNOTATION: 54.0336 C3H4N+ 1 54.0338 -3.44
  55.0414 C3H5N+ 1 55.0417 -4.11
  56.0492 C3H6N+ 1 56.0495 -4.56
  58.0649 C3H8N+ 1 58.0651 -4.49
  65.0384 C5H5+ 1 65.0386 -2.91
  67.0177 C4H3O+ 1 67.0178 -2.62
  68.0494 C4H6N+ 1 68.0495 -1.67
  69.0573 C4H7N+ 1 69.0573 -0.45
  77.0385 C6H5+ 1 77.0386 -1.16
  78.0463 C6H6+ 1 78.0464 -0.9
  79.0541 C6H7+ 1 79.0542 -1.33
  80.0494 C5H6N+ 1 80.0495 -1.23
  81.0447 C4H5N2+ 1 81.0447 -0.58
  82.0285 C4H4NO+ 1 82.0287 -2.88
  89.0383 C7H5+ 1 89.0386 -3.1
  90.0463 C7H6+ 1 90.0464 -1.62
  91.0542 C7H7+ 1 91.0542 -0.35
  92.0494 C6H6N+ 1 92.0495 -1.23
  93.0572 C6H7N+ 1 93.0573 -0.64
  94.0651 C6H8N+ 1 94.0651 -0.45
  95.0491 C6H7O+ 1 95.0491 -0.2
  95.0604 C5H7N2+ 1 95.0604 -0.07
  98.0599 C5H8NO+ 1 98.06 -1.29
  102.0464 C8H6+ 1 102.0464 0.36
  103.0542 C8H7+ 1 103.0542 -0.32
  104.0495 C7H6N+ 1 104.0495 -0.07
  105.0447 C6H5N2+ 1 105.0447 -0.19
  106.0651 C7H8N+ 1 106.0651 -0.64
  115.0542 C9H7+ 1 115.0542 -0.02
  116.0494 C8H6N+ 1 116.0495 -0.71
  116.0623 C9H8+ 1 116.0621 2.36
  117.0573 C8H7N+ 1 117.0573 -0.37
  117.0698 C9H9+ 1 117.0699 -0.65
  118.0651 C8H8N+ 1 118.0651 -0.14
  119.0601 C7H7N2+ 1 119.0604 -2.08
  120.0808 C8H10N+ 1 120.0808 0.62
  128.0494 C9H6N+ 1 128.0495 -0.54
  129.0573 C9H7N+ 1 129.0573 -0.17
  130.0651 C9H8N+ 1 130.0651 -0.4
  131.0603 C8H7N2+ 1 131.0604 -0.73
  131.0732 C9H9N+ 1 131.073 2.28
  132.068 C8H8N2+ 1 132.0682 -1.54
  144.0809 C10H10N+ 1 144.0808 0.56
  145.0759 C9H9N2+ 1 145.076 -0.91
  147.0914 C9H11N2+ 1 147.0917 -1.54
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  54.0336 30292.0 15.0
  55.0414 20330.099609375 10.0
  56.0492 1897840.0 999.0
  58.0649 355814.0 187.0
  65.0384 340433.0 179.0
  67.0177 25674.30078125 13.0
  68.0494 46572.1015625 24.0
  69.0573 37176.6015625 19.0
  77.0385 1536120.0 808.0
  78.0463 123652.0 65.0
  79.0541 249544.0 131.0
  80.0494 26099.80078125 13.0
  81.0447 80022.796875 42.0
  82.0285 19135.900390625 10.0
  89.0383 38036.19921875 20.0
  90.0463 44166.0 23.0
  91.0542 374594.0 197.0
  92.0494 82552.703125 43.0
  93.0572 64098.30078125 33.0
  94.0651 31299.400390625 16.0
  95.0491 310919.0 163.0
  95.0604 82816.5 43.0
  98.0599 106667.0 56.0
  102.0464 92253.6015625 48.0
  103.0542 202100.0 106.0
  104.0495 541812.0 285.0
  105.0447 1214740.0 639.0
  106.0651 568856.0 299.0
  115.0542 337385.0 177.0
  116.0494 19146.69921875 10.0
  116.0623 20389.0 10.0
  117.0573 202490.0 106.0
  117.0698 65546.3984375 34.0
  118.0651 151567.0 79.0
  119.0601 21276.30078125 11.0
  120.0808 44440.80078125 23.0
  128.0494 78460.0 41.0
  129.0573 76813.203125 40.0
  130.0651 382502.0 201.0
  131.0603 371534.0 195.0
  131.0732 46085.1015625 24.0
  132.068 119882.0 63.0
  144.0809 47503.80078125 25.0
  145.0759 149803.0 78.0
  147.0914 32119.5 16.0
//