ACCESSION: MSBNK-Eawag-EQ01126907
RECORD_TITLE: Pyrifluquinazon; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-00kf-9000000000-67ff515b17d143b1a438
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.05
  65.0386 C5H5+ 2 65.0386 0.07
  66.0464 C5H6+ 2 66.0464 0.38
  67.0417 C4H5N+ 1 67.0417 0.49
  78.034 C5H4N+ 1 78.0338 2.68
  79.0416 C5H5N+ 2 79.0417 -0.5
  80.0495 C5H6N+ 2 80.0495 0.13
  92.0495 C6H6N+ 2 92.0495 -0.15
  93.0573 C6H7N+ 2 93.0573 0.11
  94.065 C6H8N+ 2 94.0651 -1.83
  96.0446 C5H6NO+ 2 96.0444 2.55
  107.0603 C6H7N2+ 1 107.0604 -0.88
  110.0601 C6H8NO+ 2 110.06 0.48
  182.0413 C9H6F2NO+ 4 182.0412 0.78
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0386 4192139.2 45
  65.0386 92194704 999
  66.0464 15076998 163
  67.0417 14590918 158
  78.034 2923329.5 31
  79.0416 5712186.5 61
  80.0495 37142688 402
  92.0495 57382760 621
  93.0573 81636784 884
  94.065 1301970 14
  96.0446 996580.4 10
  107.0603 11593083 125
  110.0601 1305146.1 14
  182.0413 1796973 19
//