ACCESSION: MSBNK-UvA_IBED-UI000501
RECORD_TITLE: Forbisen; LC-ESI-QTOF; MS2; CE: 30.3 eV; R=30000-60000; [M+H]+
DATE: 2024.08.27
AUTHORS: Rick Helmus, Ingrida Bagdonaite
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2024 by Institute for Biodiversity and Ecosystem Dynamics, University of Amsterdam
PUBLICATION: Helmus, R .; Bagdonaite, I.; et al., Comprehensive mass spectrometry workflows to systematically elucidate transformation processes of organic micropollutants: a case-study on photodegradation of four pharmaceuticals (submitted).
COMMENT: CONFIDENCE standard compound
COMMENT: TC 6

CH$NAME: Forbisen
CH$NAME: 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,5-dimethyl-2-phenylpyrazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₂N₄O₂
CH$EXACT_MASS: 374.1742759
CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C3=C(N(N(C3=O)C4=CC=CC=C4)C)C
CH$IUPAC: InChI=1S/C22H22N4O2/c1-15-19(21(27)25(23(15)3)17-11-7-5-8-12-17)20-16(2)24(4)26(22(20)28)18-13-9-6-10-14-18/h5-14H,1-4H3
CH$LINK: CAS 517-83-9
CH$LINK: PUBCHEM CID:10604
CH$LINK: INCHIKEY ANYXUEIQQWKBQV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10159

AC$INSTRUMENT: maXis 4G (Bruker)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30.3 eV
AC$MASS_SPECTROMETRY: RESOLUTION 30000-60000
AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Eclipse Plus C18, 2.1 x 150mm, 3.5um
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5% B at 0 min, 100% B at 13 min, 100% B at 14 min, 5 min equilibration at 5% B
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.156 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 375.1816
MS$FOCUSED_ION: PRECURSOR_M/Z 375.1816
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE internal via Bruker DataAnalysis
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1

PK$SPLASH: splash10-0a70-0593000000-f6143e1f969366a8bdab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.0964 C7H12N+ 1 110.0964 -0.45
  118.0649 C8H8N+ 1 118.0651 -1.85
  135.0913 C8H11N2+ 1 135.0917 -2.58
  136.0756 C8H10NO+ 2 136.0757 -0.84
  137.1072 C8H13N2+ 1 137.1073 -1.15
  163.0865 C9H11N2O+ 1 163.0866 -0.66
  187.0865 C11H11N2O+ 1 187.0866 -0.6
  189.102 C11H13N2O+ 1 189.1022 -1.16
  197.1075 C13H13N2+ 1 197.1073 0.78
  201.1019 C12H13N2O+ 1 201.1022 -1.59
  213.1021 C13H13N2O+ 1 213.1022 -0.45
  215.1178 C13H15N2O+ 1 215.1179 -0.39
  225.1021 C14H13N2O+ 1 225.1022 -0.7
  227.1179 C14H15N2O+ 1 227.1179 -0.02
  228.125 C14H16N2O+ 1 228.1257 -3.13
  229.1335 C14H17N2O+ 1 229.1335 -0.31
  241.1325 C15H17N2O+ 1 241.1335 -4.15
  255.1131 C15H15N2O2+ 1 255.1128 1.1
  256.1448 C15H18N3O+ 2 256.1444 1.37
  320.1398 C19H18N3O2+ 1 320.1394 1.3
  360.1589 C21H20N4O2+ 1 360.1581 2.18
  375.1831 C22H23N4O2+ 1 375.1816 4.09
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  110.0964 5737.3 60
  118.0649 9861.3 103
  135.0913 7428 78
  136.0756 52514.7 553
  137.1072 27012 284
  163.0865 25341.3 267
  187.0865 6865.3 72
  189.102 17822.7 187
  197.1075 6065.3 63
  201.1019 12276 129
  213.1021 7433.3 78
  215.1178 10689.3 112
  225.1021 12898.7 135
  227.1179 7902.7 83
  228.125 8016 84
  229.1335 27212 286
  241.1325 18349.3 193
  255.1131 82666.7 871
  256.1448 71612 754
  320.1398 8356 88
  360.1589 6518.7 68
  375.1831 94801.3 999
//