ACCESSION: MSBNK-UFZ-WANA098725AF82PH
RECORD_TITLE: DCOIT; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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: 281.040790524
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.321 min

MS$FOCUSED_ION: BASE_PEAK 282.0489
MS$FOCUSED_ION: PRECURSOR_M/Z 282.0481
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3117401.75
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-014i-0900000000-3ba37a8a102e00624563
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0852 C5H11+ 1 71.0855 -4.06
  82.9447 CHCl2+ 1 82.945 -3.36
  126.9169 C2HCl2S+ 1 126.9171 -1.01
  134.9539 C3H2ClNOS+ 1 134.954 -0.95
  151.9121 C3Cl2NS+ 1 151.9123 -1.35
  169.9227 C3H2Cl2NOS+ 1 169.9229 -0.81
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  71.0852 9379.9 53
  82.9447 12155.6 69
  126.9169 27969 159
  134.9539 71519 408
  151.9121 10143.9 57
  169.9227 174841.5 999
//