ACCESSION: MSBNK-HBM4EU-HB001358
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 175%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 175% (nominal)
AC$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$SPLASH: splash10-0a6r-9500000000-8cb1f6f57f44267a499c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0383 C4H5+ 1 53.0386 -4.74
  54.0336 C3H4N+ 1 54.0338 -3.86
  55.0415 C3H5N+ 1 55.0417 -2.64
  56.0492 C3H6N+ 1 56.0495 -4.06
  58.0649 C3H8N+ 1 58.0651 -3.61
  63.0227 C5H3+ 1 63.0229 -3.54
  65.0384 C5H5+ 1 65.0386 -2.32
  66.0462 C5H6+ 1 66.0464 -3.56
  68.0494 C4H6N+ 1 68.0495 -1.64
  76.0308 C6H4+ 1 76.0308 0.39
  77.0386 C6H5+ 1 77.0386 -0.14
  78.0339 C5H4N+ 1 78.0338 1.42
  78.0464 C6H6+ 1 78.0464 0.31
  79.0542 C6H7+ 1 79.0542 -0.22
  80.0496 C5H6N+ 1 80.0495 1.21
  81.0448 C4H5N2+ 1 81.0447 1.18
  82.0288 C4H4NO+ 1 82.0287 0.17
  83.0605 C4H7N2+ 1 83.0604 1.52
  89.0386 C7H5+ 1 89.0386 0.64
  90.0338 C6H4N+ 1 90.0338 -0.6
  90.0465 C7H6+ 1 90.0464 0.64
  91.0543 C7H7+ 1 91.0542 1.06
  92.0496 C6H6N+ 1 92.0495 1.17
  93.0574 C6H7N+ 1 93.0573 1.4
  95.0492 C6H7O+ 1 95.0491 0.87
  95.0604 C5H7N2+ 1 95.0604 0.68
  98.0598 C5H8NO+ 1 98.06 -2.88
  102.0464 C8H6+ 1 102.0464 -0.06
  103.0417 C7H5N+ 1 103.0417 0.79
  103.0543 C8H7+ 1 103.0542 0.76
  104.0496 C7H6N+ 1 104.0495 0.86
  105.0448 C6H5N2+ 1 105.0447 0.82
  106.0652 C7H8N+ 1 106.0651 0.52
  115.0543 C9H7+ 1 115.0542 0.4
  116.0497 C8H6N+ 1 116.0495 1.82
  116.0622 C9H8+ 1 116.0621 1.59
  117.0574 C8H7N+ 1 117.0573 1.1
  118.0651 C8H8N+ 1 118.0651 -0.01
  128.0494 C9H6N+ 1 128.0495 -0.35
  129.045 C8H5N2+ 1 129.0447 1.81
  130.0653 C9H8N+ 1 130.0651 1.65
  131.0604 C8H7N2+ 1 131.0604 0.5
  132.0681 C8H8N2+ 1 132.0682 -0.55
  145.0759 C9H9N2+ 1 145.076 -0.76
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  53.0383 5954.6 8
  54.0336 15256.4 22
  55.0415 11235.7 16
  56.0492 643064.1 960
  58.0649 53442.3 79
  63.0227 12275.9 18
  65.0384 145084.9 216
  66.0462 7699.4 11
  68.0494 11099.9 16
  76.0308 10816.9 16
  77.0386 668760.4 999
  78.0339 8162.4 12
  78.0464 71986.4 107
  79.0542 42682.7 63
  80.0496 7138.8 10
  81.0448 17628.6 26
  82.0288 13487.3 20
  83.0605 6731.9 10
  89.0386 57801.5 86
  90.0338 15143 22
  90.0465 39308.3 58
  91.0543 135753.6 202
  92.0496 20531 30
  93.0574 18545.2 27
  95.0492 148716.6 222
  95.0604 12740.8 19
  98.0598 7447.6 11
  102.0464 39245.6 58
  103.0417 5703.2 8
  103.0543 59324.8 88
  104.0496 136624.7 204
  105.0448 580403.6 867
  106.0652 34865 52
  115.0543 99044.3 147
  116.0497 6705.5 10
  116.0622 9215 13
  117.0574 43259.4 64
  118.0651 26221.8 39
  128.0494 29972.7 44
  129.045 15695.1 23
  130.0653 76090.4 113
  131.0604 78182.9 116
  132.0681 7526.7 11
  145.0759 14538.5 21
//