ACCESSION: MSBNK-Eawag-EQ01130305
RECORD_TITLE: Pyridaben; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00l2-0900000000-83425400b2cbf606f1e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.49
  69.0698 C5H9+ 1 69.0699 -1.44
  79.0542 C6H7+ 1 79.0542 -0.63
  91.0542 C7H7+ 1 91.0542 0.13
  93.0697 C7H9+ 1 93.0699 -1.48
  104.0618 C8H8+ 1 104.0621 -2.61
  105.0699 C8H9+ 1 105.0699 -0.22
  107.0854 C8H11+ 1 107.0855 -1.22
  117.0699 C9H9+ 1 117.0699 -0.09
  119.0856 C9H11+ 1 119.0855 0.41
  131.0858 C10H11+ 1 131.0855 2.22
  132.0934 C10H12+ 1 132.0934 0.24
  145.1012 C11H13+ 1 145.1012 0
  147.1168 C11H15+ 1 147.1168 -0.1
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.0543 1095187 41
  69.0698 210208.1 7
  79.0542 332183.8 12
  91.0542 1859195.5 70
  93.0697 328975 12
  104.0618 282306.4 10
  105.0699 11546376 439
  107.0854 2005419.5 76
  117.0699 3864366.5 147
  119.0856 14362243 546
  131.0858 382120 14
  132.0934 18483396 703
  145.1012 694703 26
  147.1168 26253890 999
//