ACCESSION: MSBNK-Eawag-EA030012
RECORD_TITLE: 2-Octyl-3(2H)-isothiazolone; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 300

CH$NAME: 2-Octyl-3(2H)-isothiazolone
CH$NAME: 2-octyl-1,2-thiazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₉NOS
CH$EXACT_MASS: 213.1182
CH$SMILES: n1(c(ccs1)=O)CCCCCCCC
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$LINK: PUBCHEM CID:33528
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 214.1263
MS$FOCUSED_ION: PRECURSOR_M/Z 214.126
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0udi-1900000000-4f56061055a41820fbbb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -1.69
  58.9951 C2H3S+ 1 58.995 1.74
  71.0855 C5H11+ 1 71.0855 -0.8
  83.9902 C3H2NS+ 1 83.9902 -0.32
  84.9742 C3HOS+ 1 84.9743 -0.26
  102.0008 C3H4NOS+ 1 102.0008 -0.31
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  57.0698 179829.8 85
  58.9951 9278.4 4
  71.0855 57043.2 27
  83.9902 9303.4 4
  84.9742 19499.8 9
  102.0008 2102863.3 999
//