ACCESSION: MSBNK-Athens_Univ-AU287506
RECORD_TITLE: DCOIT; LC-ESI-QTOF; MS2; CE: Ramp 20-30 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20-30 eV
AC$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 12.461 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$FOCUSED_ION: BASE_PEAK 282.0477
MS$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$SPLASH: splash10-00xr-4900000000-774ebc2c94b904bd0488
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0536 C4H7+ 1 55.0542 -11.66
  57.0693 C4H9+ 1 57.0699 -10.57
  58.0725 C3[13]CH9+ 1 58.0738 -21.93
  69.0694 C5H9+ 1 69.0699 -6.8
  71.0852 C5H11+ 1 71.0855 -5.06
  72.0884 C4[13]CH11+ 1 72.0894 -14.71
  126.9163 C2HCl2S+ 1 126.9171 -6.01
  128.9131 C2HCl[37]ClS+ 1 128.9147 -11.85
  134.9524 C3H2ClNOS+ 1 134.954 -12.25
  149.023 C11H3N+ 1 149.026 -20.26
  150.0261 C6H11ClS+ 2 150.0265 -2.46
  151.9111 C3Cl2NS+ 1 151.9123 -7.75
  169.922 C3H2Cl2NOS+ 1 169.9229 -5.03
  170.9248 C2[13]CH2Cl2NOS+ 1 170.9268 -11.44
  171.9191 C3H2Cl[37]ClNOS+ 1 171.9205 -7.82
  282.048 C11H18Cl2NOS+ 1 282.0481 -0.33
  283.0508 C10[13]CH18Cl2NOS+ 1 283.052 -3.96
  284.0453 C11H18Cl[37]ClNOS+ 1 284.0457 -1.36
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.0536 2456 10
  57.0693 116060 513
  58.0725 4972 21
  69.0694 1404 6
  71.0852 92836 410
  72.0884 5520 24
  126.9163 1700 7
  128.9131 1252 5
  134.9524 3408 15
  149.023 1364 6
  150.0261 1336 5
  151.9111 1284 5
  169.922 225808 999
  170.9248 11972 52
  171.9191 154724 684
  282.048 14964 66
  283.0508 2116 9
  284.0453 7868 34
//