MassBank Record: MSBNK-Eawag-EA030008
ACCESSION: MSBNK-Eawag-EA030008
RECORD_TITLE: 2-Octyl-3(2H)-isothiazolone; LC-ESI-ITFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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: splash10-03di-0090000000-8d4b4eebd1c7c505d365
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0854 C5H11+ 1 71.0855 -2.21
102.0008 C3H4NOS+ 1 102.0008 -0.21
214.1261 C11H20NOS+ 1 214.126 0.23
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
71.0854 41991.1 3
102.0008 656288.3 57
214.1261 11324682.8 999
//