ACCESSION: MSBNK-Eawag-EQ01130306
RECORD_TITLE: Pyridaben; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0159-0900000000-cf34565f193a2626cb6f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0
  69.07 C5H9+ 1 69.0699 1.54
  79.0543 C6H7+ 1 79.0542 0.82
  91.0542 C7H7+ 1 91.0542 -0.29
  93.0701 C7H9+ 1 93.0699 1.88
  104.0623 C8H8+ 1 104.0621 2.01
  105.0699 C8H9+ 1 105.0699 -0.15
  107.0855 C8H11+ 1 107.0855 -0.36
  115.0547 C9H7+ 1 115.0542 3.9
  117.0699 C9H9+ 1 117.0699 -0.02
  119.0856 C9H11+ 1 119.0855 0.28
  131.0855 C10H11+ 1 131.0855 0.12
  132.0934 C10H12+ 1 132.0934 0.13
  145.1011 C11H13+ 1 145.1012 -0.53
  147.1168 C11H15+ 1 147.1168 -0.31
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0542 1143989.4 42
  69.07 206109.2 7
  79.0543 500138.6 18
  91.0542 3029989 113
  93.0701 289305.2 10
  104.0623 1366253.2 51
  105.0699 10704460 399
  107.0855 1793277.2 66
  115.0547 275295.3 10
  117.0699 18304374 683
  119.0856 12756902 476
  131.0855 977367.2 36
  132.0934 26746972 999
  145.1011 338380.5 12
  147.1168 6983865 260
//