ACCESSION: MSBNK-Athens_Univ-AU287505
RECORD_TITLE: DCOIT; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 12.451 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$SPLASH: splash10-01c0-0900000000-f90d39f4cf6868ae1339
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.9441 C3ClNS+ 1 116.9434 5.25
  122.9384 C3HCl2O+ 1 122.9399 -12.51
  124.9379 C3HCl[37]ClO+ 1 124.9375 2.91
  126.9158 C2HCl2S+ 1 126.9171 -9.74
  128.9136 C2HCl[37]ClS+ 1 128.9147 -8.42
  134.9529 C3H2ClNOS+ 1 134.954 -8.62
  135.9556 C2[13]CH2ClNOS+ 1 135.9579 -17.11
  136.9498 C3H2[37]ClNOS+ 1 136.9516 -13.59
  142.9107 C2HCl2OS+ 1 142.912 -9.03
  149.0226 C11H3N+ 1 149.026 -22.67
  150.0272 C6H11ClS+ 1 150.0265 5.14
  151.9109 C3Cl2NS+ 1 151.9123 -9.54
  153.9076 C3Cl[37]ClNS+ 1 153.9099 -15.13
  169.9218 C3H2Cl2NOS+ 1 169.9229 -6.28
  170.9245 C2[13]CH2Cl2NOS+ 1 170.9268 -13.15
  171.9188 C3H2Cl[37]ClNOS+ 1 171.9205 -9.82
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  116.9441 388 7
  122.9384 1248 23
  124.9379 420 8
  126.9158 7128 136
  128.9136 4216 80
  134.9529 33400 641
  135.9556 1344 25
  136.9498 8472 162
  142.9107 316 6
  149.0226 488 9
  150.0272 548 10
  151.9109 6292 120
  153.9076 3884 74
  169.9218 52024 999
  170.9245 2256 43
  171.9188 33928 651
//