ACCESSION: MSBNK-Athens_Univ-AU287503
RECORD_TITLE: DCOIT; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 12.477 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$FOCUSED_ION: BASE_PEAK 282.0478
MS$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$SPLASH: splash10-01b9-0900000000-fdfe10b73e8835ca272c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.9157 C2HCl2S+ 1 126.9171 -10.45
  128.9126 C2HCl[37]ClS+ 1 128.9147 -15.94
  134.9527 C3H2ClNOS+ 1 134.954 -9.72
  136.9496 C3H2[37]ClNOS+ 1 136.9516 -14.9
  149.0217 C6H10ClS+ 1 149.0186 20.68
  150.026 C6H11ClS+ 2 150.0265 -3.22
  151.9108 C3Cl2NS+ 1 151.9123 -10.16
  153.9077 C3Cl[37]ClNS+ 1 153.9099 -13.97
  169.9217 C3H2Cl2NOS+ 1 169.9229 -7
  170.9238 C2[13]CH2Cl2NOS+ 1 170.9268 -17.33
  171.9187 C3H2Cl[37]ClNOS+ 1 171.9205 -10.19
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  126.9157 2692 13
  128.9126 1644 8
  134.9527 7460 37
  136.9496 1680 8
  149.0217 1696 8
  150.026 1524 7
  151.9108 2108 10
  153.9077 1452 7
  169.9217 196420 999
  170.9238 7432 37
  171.9187 114100 580
//