ACCESSION: MSBNK-Eawag-EA034312
RECORD_TITLE: Benzothiazole; 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 343

CH$NAME: Benzothiazole
CH$NAME: Benzosulfonazole
CH$NAME: 1,3-benzothiazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₅NS
CH$EXACT_MASS: 135.0143
CH$SMILES: c12c(scn1)cccc2
CH$IUPAC: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
CH$LINK: CAS 95-16-9
CH$LINK: PUBCHEM CID:7222
CH$LINK: INCHIKEY IOJUPLGTWVMSFF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6952
CH$LINK: COMPTOX DTXSID7024586

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 6.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 136.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 136.0215
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$SPLASH: splash10-000i-0900000000-f93a8a628d80521ad5b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.82
  65.0386 C5H5+ 1 65.0386 0.82
  77.0386 C6H5+ 1 77.0386 0.69
  105.0448 C6H5N2+ 1 105.0447 0.72
  109.0108 C6H5S+ 1 109.0106 1.12
  136.0217 C7H6NS+ 1 136.0215 1.2
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  53.0386 12019.6 1
  65.0386 11067.2 1
  77.0386 30343.9 3
  105.0448 21341.9 2
  109.0108 893441.1 92
  136.0217 9654873.8 999
//