ACCESSION: MSBNK-HBM4EU-HB001356
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 165%; 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$EXACT_MASS: 188.0950
CH$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: KEGG D01776
CH$LINK: PUBCHEM CID:2206
CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2121

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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 165% (nominal)
AC$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 5.733 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: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-0a6r-9500000000-f7ea892116812c2ebd9c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0384 C4H5+ 1 53.0386 -4.23
  55.0414 C3H5N+ 1 55.0417 -4.86
  56.0492 C3H6N+ 1 56.0495 -4.47
  58.0649 C3H8N+ 1 58.0651 -3.74
  65.0384 C5H5+ 1 65.0386 -2.43
  66.0461 C5H6+ 1 66.0464 -4.83
  67.0177 C4H3O+ 1 67.0178 -2.71
  68.0494 C4H6N+ 1 68.0495 -1.41
  77.0385 C6H5+ 1 77.0386 -0.44
  78.0339 C5H4N+ 1 78.0338 1.03
  78.0463 C6H6+ 1 78.0464 -0.86
  79.0542 C6H7+ 1 79.0542 -0.51
  80.0496 C5H6N+ 1 80.0495 1.02
  81.0448 C4H5N2+ 1 81.0447 0.9
  82.0287 C4H4NO+ 1 82.0287 -0.48
  83.0604 C4H7N2+ 1 83.0604 0.05
  89.0386 C7H5+ 1 89.0386 0.64
  90.034 C6H4N+ 1 90.0338 1.44
  90.0465 C7H6+ 1 90.0464 0.64
  91.0543 C7H7+ 1 91.0542 0.48
  92.0495 C6H6N+ 1 92.0495 0.18
  93.0573 C6H7N+ 1 93.0573 -0.4
  95.0492 C6H7O+ 1 95.0491 0.55
  95.0605 C5H7N2+ 1 95.0604 1.08
  98.06 C5H8NO+ 1 98.06 -0.39
  102.0465 C8H6+ 1 102.0464 0.54
  103.0417 C7H5N+ 1 103.0417 0.79
  103.0543 C8H7+ 1 103.0542 0.76
  104.0495 C7H6N+ 1 104.0495 0.64
  105.0448 C6H5N2+ 1 105.0447 0.46
  106.0652 C7H8N+ 1 106.0651 0.67
  115.0543 C9H7+ 1 115.0542 0.21
  116.0495 C8H6N+ 1 116.0495 -0.02
  116.0625 C9H8+ 1 116.0621 4.29
  117.0574 C8H7N+ 1 117.0573 0.71
  118.0651 C8H8N+ 1 118.0651 -0.01
  128.0496 C9H6N+ 1 128.0495 1.32
  129.0446 C8H5N2+ 1 129.0447 -0.79
  130.0652 C9H8N+ 1 130.0651 0.36
  131.0604 C8H7N2+ 1 131.0604 0.38
  132.0683 C8H8N2+ 1 132.0682 0.61
  144.0807 C10H10N+ 1 144.0808 -0.37
  145.0762 C9H9N2+ 1 145.076 1.03
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  53.0384 9508.8 11
  55.0414 5569 6
  56.0492 806746.5 948
  58.0649 74873.6 88
  65.0384 199963.8 235
  66.0461 8637.9 10
  67.0177 9754.5 11
  68.0494 14840.9 17
  77.0385 849673.9 999
  78.0339 8288.2 9
  78.0463 82459.2 96
  79.0542 68861.1 80
  80.0496 14109.5 16
  81.0448 25627.6 30
  82.0287 20523.1 24
  83.0604 8334.2 9
  89.0386 57672.3 67
  90.034 8760 10
  90.0465 43718.9 51
  91.0543 177899.6 209
  92.0495 28210.3 33
  93.0573 27353.9 32
  95.0492 187485.7 220
  95.0605 25953.4 30
  98.06 10631 12
  102.0465 54730.8 64
  103.0417 7928.4 9
  103.0543 79368.1 93
  104.0495 218799.2 257
  105.0448 713337.1 838
  106.0652 69715.4 81
  115.0543 158845 186
  116.0495 8982.5 10
  116.0625 12768.9 15
  117.0574 53688.1 63
  118.0651 42131.7 49
  128.0496 33769 39
  129.0446 12931.2 15
  130.0652 129321.4 152
  131.0604 122350.5 143
  132.0683 21616.4 25
  144.0807 10237.9 12
  145.0762 32059.2 37
//