ACCESSION: MSBNK-Eawag-EQ01126909
RECORD_TITLE: Pyrifluquinazon; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11269

CH$NAME: Pyrifluquinazon
CH$NAME: 1-acetyl-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(pyridin-3-ylmethylamino)-4H-quinazolin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₅F₇N₄O₂
CH$EXACT_MASS: 464.1083
CH$SMILES: CC(=O)N1C2=C(CN(C1=O)NCC3=CN=CC=C3)C=C(C=C2)C(C(F)(F)F)(C(F)(F)F)F
CH$IUPAC: InChI=1S/C19H15F7N4O2/c1-11(31)30-15-5-4-14(17(20,18(21,22)23)19(24,25)26)7-13(15)10-29(16(30)32)28-9-12-3-2-6-27-8-12/h2-8,28H,9-10H2,1H3
CH$LINK: CAS 337458-27-2
CH$LINK: CHEBI 142784
CH$LINK: PUBCHEM CID:11842644
CH$LINK: INCHIKEY MIOBBYRMXGNORL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10017121

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
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 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-495
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.322 min

MS$FOCUSED_ION: BASE_PEAK 465.1151
MS$FOCUSED_ION: PRECURSOR_M/Z 465.1156
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 3.11.0.1

PK$SPLASH: splash10-014l-9000000000-156a79eec9adb2b50503
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.72
  52.0309 C4H4+ 1 52.0308 2.38
  53.0385 C4H5+ 1 53.0386 -0.96
  54.0339 C3H4N+ 1 54.0338 0.68
  65.0386 C5H5+ 2 65.0386 -0.28
  66.0463 C5H6+ 2 66.0464 -1
  67.0416 C4H5N+ 1 67.0417 -0.65
  78.0337 C5H4N+ 2 78.0338 -1.72
  79.0416 C5H5N+ 2 79.0417 -1.27
  80.0495 C5H6N+ 2 80.0495 -0.06
  92.0495 C6H6N+ 2 92.0495 -0.24
  93.0574 C6H7N+ 2 93.0573 1.34
  107.0607 C6H7N2+ 1 107.0604 2.68
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  51.0229 3897426.5 71
  52.0309 3585778.2 65
  53.0385 8064382.5 147
  54.0339 2021542 36
  65.0386 54721096 999
  66.0463 14985600 273
  67.0416 16803152 306
  78.0337 5479419 100
  79.0416 3671952.5 67
  80.0495 16965516 309
  92.0495 34193708 624
  93.0574 10817576 197
  107.0607 752558.2 13
//