ACCESSION: MSBNK-Eawag-EQ01130307
RECORD_TITLE: Pyridaben; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-014i-1900000000-480ef577c09c8323174f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.91
  55.0541 C4H7+ 1 55.0542 -1.66
  65.0385 C5H5+ 1 65.0386 -1.92
  77.0385 C6H5+ 1 77.0386 -0.84
  78.0462 C6H6+ 1 78.0464 -2.54
  79.0543 C6H7+ 1 79.0542 0.34
  91.0542 C7H7+ 1 91.0542 -0.12
  93.0697 C7H9+ 1 93.0699 -1.72
  95.049 C6H7O+ 1 95.0491 -1.17
  103.0543 C8H7+ 1 103.0542 0.44
  104.062 C8H8+ 1 104.0621 -0.41
  105.07 C8H9+ 1 105.0699 0.86
  107.0857 C8H11+ 1 107.0855 1.78
  115.0542 C9H7+ 1 115.0542 -0.22
  116.062 C9H8+ 1 116.0621 -0.84
  117.0699 C9H9+ 1 117.0699 -0.15
  119.0855 C9H11+ 1 119.0855 -0.3
  131.0855 C10H11+ 1 131.0855 -0.11
  132.0933 C10H12+ 1 132.0934 -0.33
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0386 274888.6 6
  55.0541 583341.7 13
  65.0385 395711.1 9
  77.0385 707990.6 16
  78.0462 498478.3 11
  79.0543 1639869 37
  91.0542 7160982 165
  93.0697 183981.4 4
  95.049 263482.6 6
  103.0543 994097.2 22
  104.062 2948052.2 68
  105.07 3654177.8 84
  107.0857 288326 6
  115.0542 4313166.5 99
  116.062 586489.3 13
  117.0699 43284960 999
  119.0855 2740327.8 63
  131.0855 2091023 48
  132.0933 5902400 136
//