ACCESSION: MSBNK-Athens_Univ-AU286402
RECORD_TITLE: 2-Octyl-4-isothiazolin-3-one; LC-ESI-QTOF; MS2; CE: 20 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 2864

CH$NAME: 2-Octyl-4-isothiazolin-3-one
CH$NAME: Octhilinone
CH$NAME: 2-octyl-1,2-thiazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₉NOS
CH$EXACT_MASS: 213.1187352
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$INSTRUMENT: Bruker maXis Impact
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 10.303 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$FOCUSED_ION: BASE_PEAK 214.1262
MS$FOCUSED_ION: PRECURSOR_M/Z 214.126
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$SPLASH: splash10-03di-0090000000-555bc39691a56a9d9184
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  214.1252 C11H20NOS+ 1 214.126 -3.63
  215.1278 C10[13]CH20NOS+ 1 215.1299 -9.78
  216.1215 C11H20NO[34]S+ 1 216.1224 -3.94
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  214.1252 124328 999
  215.1278 17788 142
  216.1215 5688 45
//