ACCESSION: MSBNK-UFZ-WANA001211C9CFPH
RECORD_TITLE: Propyphenazone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Propyphenazone
CH$NAME: 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₈N₂O
CH$EXACT_MASS: 230.141913196
CH$SMILES: CC(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3
CH$LINK: CAS 479-92-5
CH$LINK: CHEBI 135538
CH$LINK: KEGG D01380
CH$LINK: PUBCHEM CID:3778
CH$LINK: INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3646
CH$LINK: COMPTOX DTXSID6023529

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245
AC$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 9.557 min

MS$FOCUSED_ION: BASE_PEAK 231.1503
MS$FOCUSED_ION: PRECURSOR_M/Z 231.1492
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 68017216
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 3.11.2

PK$SPLASH: splash10-001i-0090000000-c08b9193edb444452795
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -3.44
  110.0966 C7H12N+ 1 110.0964 1.4
  112.1122 C7H14N+ 1 112.1121 0.76
  138.0914 C8H12NO+ 1 138.0913 0.31
  160.0994 C10H12N2+ 1 160.0995 -0.66
  189.1024 C11H13N2O+ 1 189.1022 1.07
  201.1026 C12H13N2O+ 1 201.1022 1.89
  203.1546 C13H19N2+ 1 203.1543 1.55
  216.1258 C13H16N2O+ 1 216.1257 0.51
  231.1494 C14H19N2O+ 1 231.1492 0.92
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  56.0493 207508 6
  110.0966 33840.1 1
  112.1122 201719.2 6
  138.0914 82916.3 2
  160.0994 38814.6 1
  189.1024 1711270.2 51
  201.1026 118152.2 3
  203.1546 111633.5 3
  216.1258 177278.7 5
  231.1494 33381962 999
//