MassBank Record: SM879601



 Octhilinone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM879601
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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8796

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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 11.809 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 214.1257 MS$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$SPLASH: splash10-0w29-3950000000-13d82a7b287c1979a017 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0701 C4H9+ 1 57.0699 3.15 58.9952 C2H3S+ 1 58.995 2.6 71.0856 C5H11+ 1 71.0855 0.97 83.9902 C3H2NS+ 1 83.9902 -0.26 84.9742 C3HOS+ 1 84.9743 -0.6 102.0008 C3H4NOS+ 1 102.0008 0.17 214.126 C11H20NOS+ 1 214.126 -0.03 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 57.0701 69374736 163 58.9952 775342 1 71.0856 71046880 167 83.9902 764047.6 1 84.9742 813966.1 1 102.0008 422698912 999 214.126 251384144 594 //