ACCESSION: MSBNK-Eawag-EQ01126908
RECORD_TITLE: Pyrifluquinazon; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-014l-9000000000-195a8721fe79b0302969
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.03
  52.0308 C4H4+ 1 52.0308 1.58
  53.0386 C4H5+ 1 53.0386 0.34
  54.0339 C3H4N+ 1 54.0338 1.67
  65.0386 C5H5+ 2 65.0386 -0.28
  66.0464 C5H6+ 2 66.0464 -0.31
  67.0416 C4H5N+ 1 67.0417 -0.08
  78.0338 C5H4N+ 2 78.0338 -0.94
  79.0416 C5H5N+ 2 79.0417 -1.08
  80.0494 C5H6N+ 2 80.0495 -0.35
  92.0495 C6H6N+ 2 92.0495 0.26
  93.0573 C6H7N+ 2 93.0573 0.03
  96.0445 C5H6NO+ 2 96.0444 1.04
  107.0601 C6H7N2+ 1 107.0604 -2.16
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  51.0229 1895473.4 25
  52.0308 1717374.4 22
  53.0386 7551238 100
  54.0339 1762027.2 23
  65.0386 75310072 999
  66.0464 19883758 263
  67.0416 20783412 275
  78.0338 6122685 81
  79.0416 6390550.5 84
  80.0494 25572756 339
  92.0495 43107656 571
  93.0573 36663732 486
  96.0445 1399859.9 18
  107.0601 2779654 36
//