ACCESSION: MSBNK-Eawag-EQ01130308
RECORD_TITLE: Pyridaben; 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 11303

CH$NAME: Pyridaben
CH$NAME: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₅ClN₂OS
CH$EXACT_MASS: 364.1376
CH$SMILES: CC(C)(C)C1=CC=C(C=C1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl
CH$IUPAC: InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3
CH$LINK: CAS 2793-06-8
CH$LINK: CHEBI 38626
CH$LINK: KEGG C18614
CH$LINK: PUBCHEM CID:91754
CH$LINK: INCHIKEY DWFZBUWUXWZWKD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82852

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-393
AC$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 15.195 min

MS$FOCUSED_ION: BASE_PEAK 365.1448
MS$FOCUSED_ION: PRECURSOR_M/Z 365.1449
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$SPLASH: splash10-014i-4900000000-fe39700ad24b9443577a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -2.07
  53.0385 C4H5+ 1 53.0386 -0.89
  65.0386 C5H5+ 1 65.0386 -0.04
  77.0385 C6H5+ 1 77.0386 -0.54
  78.0463 C6H6+ 1 78.0464 -0.88
  79.0542 C6H7+ 1 79.0542 -0.05
  91.0543 C7H7+ 1 91.0542 0.55
  95.0489 C6H7O+ 1 95.0491 -2.85
  102.0468 C8H6+ 1 102.0464 4.09
  103.0543 C8H7+ 1 103.0542 0.89
  104.0622 C8H8+ 1 104.0621 1.06
  105.0447 C6H5N2+ 1 105.0447 0.19
  105.0697 C8H9+ 1 105.0699 -1.75
  115.0543 C9H7+ 1 115.0542 0.58
  116.0622 C9H8+ 1 116.0621 1.6
  117.0699 C9H9+ 1 117.0699 0.5
  119.0857 C9H11+ 1 119.0855 1.75
  131.0855 C10H11+ 1 131.0855 -0.11
  132.0933 C10H12+ 1 132.0934 -0.22
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.0228 230426.3 9
  53.0385 511711.5 21
  65.0386 1908920.4 81
  77.0385 1634862.4 69
  78.0463 1304143.5 55
  79.0542 1277147 54
  91.0543 16255709 693
  95.0489 361628.2 15
  102.0468 281960.1 12
  103.0543 1539069.9 65
  104.0622 1915250.6 81
  105.0447 531242.8 22
  105.0697 1390859.4 59
  115.0543 12469521 532
  116.0622 1637816.4 69
  117.0699 23414674 999
  119.0857 263476.6 11
  131.0855 931863.8 39
  132.0933 450138.4 19
//