ACCESSION: MSBNK-Eawag-EQ01130309
RECORD_TITLE: Pyridaben; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-014l-9700000000-19acb3268b6416fbc536
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -2.14
  53.0386 C4H5+ 1 53.0386 1.2
  65.0386 C5H5+ 1 65.0386 0.54
  77.0385 C6H5+ 1 77.0386 -0.84
  78.0463 C6H6+ 1 78.0464 -0.98
  79.0542 C6H7+ 1 79.0542 -0.34
  89.0388 C7H5+ 1 89.0386 2.22
  91.0542 C7H7+ 1 91.0542 0.21
  95.0491 C6H7O+ 1 95.0491 -0.93
  102.0466 C8H6+ 1 102.0464 2
  103.0542 C8H7+ 1 103.0542 0.15
  104.0622 C8H8+ 1 104.0621 1.2
  105.045 C6H5N2+ 1 105.0447 2.95
  105.0702 C8H9+ 1 105.0699 3.04
  115.0542 C9H7+ 1 115.0542 0.05
  116.0621 C9H8+ 1 116.0621 0.15
  117.0699 C9H9+ 1 117.0699 -0.02
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  51.0228 763763.6 43
  53.0386 568608.2 32
  65.0386 4253268.5 240
  77.0385 1193436.9 67
  78.0463 1607983.4 90
  79.0542 686858.4 38
  89.0388 821821.1 46
  91.0542 17703150 999
  95.0491 503888.7 28
  102.0466 478759.2 27
  103.0542 1365323.6 77
  104.0622 439796.1 24
  105.045 617378.6 34
  105.0702 517900.5 29
  115.0542 11955753 674
  116.0621 1474192.9 83
  117.0699 5473125.5 308
//