ACCESSION: MSBNK-UFZ-WANA0226155BE0PH
RECORD_TITLE: 2-Octyl-4-isothiazolin-3-one; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
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$NAME: 2-Octyl-4-isothiazolin-3-one
CH$NAME: Octhilinone
CH$NAME: 2-octyl-1,2-thiazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₉NOS
CH$EXACT_MASS: 213.118735228
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225
AC$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 11.694 min

MS$FOCUSED_ION: BASE_PEAK 214.1267
MS$FOCUSED_ION: PRECURSOR_M/Z 214.126
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 77721560
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$SPLASH: splash10-0udi-3900000000-40be1f456aec2e72a657
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0697 C4H9+ 1 57.0699 -3.92
  69.0697 C5H9+ 1 69.0699 -2.73
  71.0854 C5H11+ 1 71.0855 -1.48
  102.0008 C3H4NOS+ 1 102.0008 0.15
  214.1258 C11H20NOS+ 1 214.126 -1.01
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  57.0697 2846151.2 274
  69.0697 27038.4 2
  71.0854 1579093.5 152
  102.0008 10363584 999
  214.1258 104796 10
//