ACCESSION: MSBNK-Eawag-EQ01126906
RECORD_TITLE: Pyrifluquinazon; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0006-9100000000-86ecddc0d9b17c076faf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 2 65.0386 0.31
  66.0464 C5H6+ 2 66.0464 0.38
  67.0416 C4H5N+ 1 67.0417 -0.88
  78.0339 C5H4N+ 2 78.0338 1.11
  79.0417 C5H5N+ 2 79.0417 0.76
  80.0495 C5H6N+ 2 80.0495 0.51
  92.0495 C6H6N+ 2 92.0495 0.01
  93.0573 C6H7N+ 2 93.0573 0.19
  94.0654 C6H8N+ 1 94.0651 3.28
  107.0604 C6H7N2+ 1 107.0604 -0.02
  110.06 C6H8NO+ 2 110.06 -0.35
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0386 60224896 585
  66.0464 5355292.5 52
  67.0416 4101201.8 39
  78.0339 1299817 12
  79.0417 3762321.5 36
  80.0495 25483812 247
  92.0495 91074680 885
  93.0573 102702256 999
  94.0654 3427647.2 33
  107.0604 31497628 306
  110.06 3298058.8 32
//