ACCESSION: MSBNK-CASMI_2016-SM821001
RECORD_TITLE: Octhilinone; 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 8210

CH$NAME: Octhilinone
CH$NAME: 2-Octyl-4-isothiazolin-3-one
CH$NAME: 2-octyl-1,2-thiazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₉NOS
CH$EXACT_MASS: 213.11874
CH$SMILES: CCCCCCCCN1SC=CC1=O
CH$IUPAC: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
CH$LINK: CAS 25339-53-1
CH$LINK: CHEBI 81936
CH$LINK: KEGG C18752
CH$LINK: PUBCHEM CID:33528
CH$LINK: INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 30932
CH$LINK: COMPTOX DTXSID1025805

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 11.810 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 214.1258
MS$FOCUSED_ION: PRECURSOR_M/Z 214.126
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$SPLASH: splash10-0w29-3950000000-3c390240cd034c607683
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0701 C4H9+ 1 57.0699 3.61
  58.9952 C2H3S+ 1 58.995 3.9
  71.0856 C5H11+ 1 71.0855 1.4
  83.9903 C3H2NS+ 1 83.9902 0.74
  84.9743 C3HOS+ 1 84.9743 0.57
  102.0009 C3H4NOS+ 1 102.0008 0.62
  214.1261 C11H20NOS+ 1 214.126 0.4
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  57.0701 49969516 164
  58.9952 846830 2
  71.0856 51237404 168
  83.9903 564093.9 1
  84.9743 589266.6 1
  102.0009 304067040 999
  214.1261 171122368 562
//