ACCESSION: MSBNK-CASMI_2016-SM883402
RECORD_TITLE: DCOIT; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8834

CH$NAME: DCOIT
CH$NAME: 4,5-dichloro-2-octyl-1,2-thiazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₇Cl₂NOS
CH$EXACT_MASS: 281.04079
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.475 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 399.2503
MS$FOCUSED_ION: PRECURSOR_M/Z 282.0481
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0159-4940000000-e118bd5cdfb9945b4351
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0024 C3HO+ 1 53.0022 3.93
  55.0544 C4H7+ 1 55.0542 3.19
  57.0701 C4H9+ 1 57.0699 3.08
  69.07 C5H9+ 1 69.0699 1.95
  71.0856 C5H11+ 1 71.0855 0.86
  126.9169 C2HCl2S+ 1 126.9171 -0.89
  134.954 C3H2ClNOS+ 1 134.954 0.19
  151.9123 C3Cl2NS+ 1 151.9123 0
  169.9228 C3H2Cl2NOS+ 1 169.9229 -0.11
  282.0482 C11H18Cl2NOS+ 1 282.0481 0.4
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  53.0024 308342.7 3
  55.0544 215212.7 2
  57.0701 22402594 236
  69.07 227991.3 2
  71.0856 23764184 250
  126.9169 510914.4 5
  134.954 703752.1 7
  151.9123 358097.3 3
  169.9228 94766344 999
  282.0482 51421056 542
//