ACCESSION: MSBNK-HBM4EU-HB001355
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180% (nominal)
AC$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 5.555 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: 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$SPLASH: splash10-056r-9700000000-a1e821bdd1f3f84b3b96
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0649 C3H8N+ 1 58.0651 -4.61
  65.0384 C5H5+ 1 65.0386 -2.54
  68.0492 C4H6N+ 1 68.0495 -4.24
  75.0228 C6H3+ 1 75.0229 -2.22
  77.0385 C6H5+ 1 77.0386 -0.66
  78.0463 C6H6+ 1 78.0464 -0.71
  79.0415 C5H5N+ 1 79.0417 -1.49
  79.0542 C6H7+ 1 79.0542 -0.27
  80.0496 C5H6N+ 1 80.0495 1.7
  81.0448 C4H5N2+ 1 81.0447 0.8
  82.0286 C4H4NO+ 1 82.0287 -2.19
  89.0386 C7H5+ 1 89.0386 -0.02
  90.0464 C7H6+ 1 90.0464 0.08
  91.0542 C7H7+ 1 91.0542 0
  92.0494 C6H6N+ 1 92.0495 -1.13
  93.0572 C6H7N+ 1 93.0573 -0.56
  95.0491 C6H7O+ 1 95.0491 -0.24
  95.0604 C5H7N2+ 1 95.0604 0.13
  98.0602 C5H8NO+ 1 98.06 1.72
  102.0464 C8H6+ 1 102.0464 -0.29
  103.0542 C8H7+ 1 103.0542 0.22
  104.0495 C7H6N+ 1 104.0495 0.02
  105.0447 C6H5N2+ 1 105.0447 -0.22
  106.065 C7H8N+ 1 106.0651 -0.81
  115.0542 C9H7+ 1 115.0542 -0.13
  117.0573 C8H7N+ 1 117.0573 -0.33
  118.0652 C8H8N+ 1 118.0651 1.05
  128.0496 C9H6N+ 1 128.0495 0.8
  129.0447 C8H5N2+ 1 129.0447 -0.12
  130.0651 C9H8N+ 1 130.0651 -0.25
  131.0603 C8H7N2+ 1 131.0604 -0.23
  132.0681 C8H8N2+ 1 132.0682 -0.68
  145.0759 C9H9N2+ 1 145.076 -0.87
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  58.0649 59599.4 72
  65.0384 182848.9 221
  68.0492 8297.6 10
  75.0228 7570.6 9
  77.0385 823135.4 999
  78.0463 82946.3 100
  79.0415 6915.9 8
  79.0542 46685.6 56
  80.0496 12105 14
  81.0448 18096.2 21
  82.0286 18437.3 22
  89.0386 71698.8 87
  90.0464 45806.7 55
  91.0542 179910.1 218
  92.0494 25434.7 30
  93.0572 28359.9 34
  95.0491 161394.3 195
  95.0604 17122.3 20
  98.0602 6973.9 8
  102.0464 52747.6 64
  103.0542 68549.5 83
  104.0495 177719.8 215
  105.0447 739861.8 897
  106.065 41076.5 49
  115.0542 125926.4 152
  117.0573 51081.7 61
  118.0652 26166.5 31
  128.0496 33075.3 40
  129.0447 21356.8 25
  130.0651 76094.5 92
  131.0603 82275.9 99
  132.0681 7267.6 8
  145.0759 16175.9 19
//