ACCESSION: MSBNK-Athens_Univ-AU287501
RECORD_TITLE: DCOIT; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.31
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 2875

CH$NAME: DCOIT
CH$NAME: Kathon 930
CH$NAME: 4,5-dichloro-2-octyl-1,2-thiazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₇Cl₂NOS
CH$EXACT_MASS: 281.0407905
CH$SMILES: CCCCCCCCN1SC(Cl)=C(Cl)C1=O
CH$IUPAC: InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
CH$LINK: CAS 6625-54-3
CH$LINK: CHEBI 83518
CH$LINK: PUBCHEM CID:91688
CH$LINK: INCHIKEY PORQOHRXAJJKGK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82791
CH$LINK: COMPTOX DTXSID5032315

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 12.462 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$FOCUSED_ION: BASE_PEAK 282.0481
MS$FOCUSED_ION: PRECURSOR_M/Z 282.0481
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$SPLASH: splash10-001i-0190000000-216a175f2398330438b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  169.9219 C3H2Cl2NOS+ 1 169.9229 -5.43
  170.9239 C2[13]CH2Cl2NOS+ 1 170.9268 -16.66
  171.9188 C3H2Cl[37]ClNOS+ 1 171.9205 -9.83
  282.048 C11H18Cl2NOS+ 1 282.0481 -0.11
  283.0511 C10[13]CH18Cl2NOS+ 1 283.052 -3.03
  284.0452 C11H18Cl[37]ClNOS+ 1 284.0457 -1.68
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  169.9219 219360 169
  170.9239 8136 6
  171.9188 129292 99
  282.048 1296636 999
  283.0511 107864 83
  284.0452 611680 471
//