ACCESSION: MSBNK-Athens_Univ-AU263205
RECORD_TITLE: Pyridaben; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2632

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$EXACT_MASS: 364.1376121
CH$SMILES: CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O
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$LINK: CHEMSPIDER 82852
CH$LINK: COMPTOX DTXSID5032573

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.437 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 365.1449
MS$FOCUSED_ION: PRECURSOR_M/Z 365.1449
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-000t-0900000000-687c492b6cd597412830
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0537 C9H7+ 1 115.0542 -4.59
  116.0597 C8[13]CH7+ 1 116.0581 13.34
  117.0693 C9H9+ 1 117.0699 -4.89
  118.0726 C8[13]CH9+ 1 118.0738 -10.04
  119.0849 C9H11+ 1 119.0855 -5.47
  120.088 C8[13]CH11+ 1 120.0894 -11.88
  131.0846 C10H11+ 1 131.0855 -7.34
  132.0925 C10H12+ 1 132.0934 -6.47
  133.0957 C9[13]CH12+ 1 133.0973 -11.82
  145.1001 C11H13+ 1 145.1012 -7.69
  147.1159 C11H15+ 1 147.1168 -6.43
  148.1191 C10[13]CH15+ 1 148.1207 -11.26
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  115.0537 43308 44
  116.0597 6712 6
  117.0693 152736 156
  118.0726 16024 16
  119.0849 196948 201
  120.088 15060 15
  131.0846 24980 25
  132.0925 560236 573
  133.0957 47224 48
  145.1001 16080 16
  147.1159 976076 999
  148.1191 84028 86
//