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MassBank Record: AU503304

2-n-Octyl-4-isothiazolin-3-one; GC-APCI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU503304
RECORD_TITLE: 2-n-Octyl-4-isothiazolin-3-one; GC-APCI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2021.04.19
AUTHORS: Chrysoula Kanakaki, Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2021 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5033

CH$NAME: 2-n-Octyl-4-isothiazolin-3-one
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C11H19NOS
CH$EXACT_MASS: 213.1187
CH$SMILES: CCCCCCCCN1C(=O)C=CS1
CH$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$LINK: CAS 26530-20-1
CH$LINK: CHEBI 81936
CH$LINK: KEGG C18752
CH$LINK: PUBCHEM CID:33528
CH$LINK: INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 30932

AC$INSTRUMENT: Bruker 450 GC coupled to maXis Impact
AC$INSTRUMENT_TYPE: GC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25µm film thickness, Restek
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE_GRADIENT 55oC at 0 min, 55oC at 3 min, 180oC at 11.33 min with 15oC/min, 280oC at 26.72 min with 6.5oC/min, 280oC at 31.72 min, 300oC at 33.72 min with 10oC/min, 300oC at 39 min
AC$CHROMATOGRAPHY: FLOW_RATE 1.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.379 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 214.1447
MS$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 2.16.0

PK$SPLASH: splash10-0a4i-9000000000-09a569cbcd6b794c921b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0182 C3H3O+ 1 55.0178 6.84
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  55.0182 256 999
//

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