ACCESSION: MSBNK-HBM4EU-HB001350
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 155%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 155% (nominal)
AC$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 5.674 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: 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$SPLASH: splash10-056r-9800000000-4fb9785c70e11d944c66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0336 C3H4N+ 1 54.0338 -4.71
  55.0414 C3H5N+ 1 55.0417 -4.81
  58.0648 C3H8N+ 1 58.0651 -4.89
  65.0383 C5H5+ 1 65.0386 -3.73
  67.0176 C4H3O+ 1 67.0178 -3.53
  68.0493 C4H6N+ 1 68.0495 -2.68
  69.0571 C4H7N+ 1 69.0573 -3.55
  77.0384 C6H5+ 1 77.0386 -1.75
  78.0462 C6H6+ 1 78.0464 -2.07
  79.0541 C6H7+ 1 79.0542 -1.52
  80.0494 C5H6N+ 1 80.0495 -0.85
  81.0447 C4H5N2+ 1 81.0447 -0.86
  82.0287 C4H4NO+ 1 82.0287 -0.74
  89.0385 C7H5+ 1 89.0386 -1.12
  90.0338 C6H4N+ 1 90.0338 -0.24
  90.0463 C7H6+ 1 90.0464 -0.78
  91.0541 C7H7+ 1 91.0542 -0.94
  92.0494 C6H6N+ 1 92.0495 -1.15
  93.0572 C6H7N+ 1 93.0573 -0.8
  94.065 C6H8N+ 1 94.0651 -1.75
  95.0491 C6H7O+ 1 95.0491 -0.85
  95.0602 C5H7N2+ 1 95.0604 -1.6
  98.06 C5H8NO+ 1 98.06 -0.67
  102.0464 C8H6+ 1 102.0464 -0.47
  103.0542 C8H7+ 1 103.0542 -0.32
  104.0494 C7H6N+ 1 104.0495 -0.73
  105.0446 C6H5N2+ 1 105.0447 -0.98
  106.065 C7H8N+ 1 106.0651 -1.28
  115.0541 C9H7+ 1 115.0542 -1.08
  116.0492 C8H6N+ 1 116.0495 -2.16
  116.0621 C9H8+ 1 116.0621 0.71
  117.0572 C8H7N+ 1 117.0573 -0.82
  117.07 C9H9+ 1 117.0699 1.3
  118.065 C8H8N+ 1 118.0651 -1.18
  119.0603 C7H7N2+ 1 119.0604 -0.22
  128.0494 C9H6N+ 1 128.0495 -0.78
  129.0572 C9H7N+ 1 129.0573 -0.76
  130.065 C9H8N+ 1 130.0651 -1.22
  131.0603 C8H7N2+ 1 131.0604 -0.73
  131.0728 C9H9N+ 1 131.073 -0.98
  132.044 C8H6NO+ 1 132.0444 -3
  132.0681 C8H8N2+ 1 132.0682 -0.62
  144.0808 C10H10N+ 1 144.0808 0.03
  145.0759 C9H9N2+ 1 145.076 -1.01
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  54.0336 22233.3 20
  55.0414 12827.5 12
  58.0648 134030.2 125
  65.0383 236632.9 222
  67.0176 18971.2 17
  68.0493 19850.2 18
  69.0571 9811 9
  77.0384 1064310.8 999
  78.0462 97550.5 91
  79.0541 110455.9 103
  80.0494 15113.2 14
  81.0447 40126.1 37
  82.0287 19578 18
  89.0385 52959.6 49
  90.0338 26360.4 24
  90.0463 58136.9 54
  91.0541 241892.6 227
  92.0494 40956.6 38
  93.0572 45087.2 42
  94.065 12710.9 11
  95.0491 224768.8 210
  95.0602 40441.3 37
  98.06 26115.1 24
  102.0464 63571.1 59
  103.0542 105646.2 99
  104.0494 300543.2 282
  105.0446 873077.1 819
  106.065 162135.3 152
  115.0541 177355.6 166
  116.0492 15720.3 14
  116.0621 9741.5 9
  117.0572 86872.6 81
  117.07 14339.2 13
  118.065 63115.2 59
  119.0603 13448.6 12
  128.0494 37539.1 35
  129.0572 18304.5 17
  130.065 182686.9 171
  131.0603 180535.2 169
  131.0728 13105.7 12
  132.044 9452.8 8
  132.0681 36936.2 34
  144.0808 18526.8 17
  145.0759 56423 52
//