ACCESSION: MSBNK-Eawag-EQ01126903
RECORD_TITLE: Pyrifluquinazon; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0006-9400100000-45d991b10a6b9b268b8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 2 65.0386 -0.75
  80.0496 C5H6N+ 2 80.0495 1.47
  92.0494 C6H6N+ 2 92.0495 -0.4
  93.0573 C6H7N+ 2 93.0573 -0.05
  94.0653 C6H8N+ 2 94.0651 1.5
  107.0603 C6H7N2+ 1 107.0604 -0.45
  109.076 C6H9N2+ 1 109.076 0.19
  330.0476 C16H8F6O+ 7 330.0474 0.71
  403.0993 C17H13F6N4O+ 3 403.0988 1.16
  423.1053 C17H14F7N4O+ 2 423.105 0.74
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  65.0385 5166561 32
  80.0496 2166982 13
  92.0494 160348160 999
  93.0573 82291800 512
  94.0653 12243022 76
  107.0603 114354048 712
  109.076 2754471.5 17
  330.0476 12072697 75
  403.0993 2313569.5 14
  423.1053 33647652 209
//