ACCESSION: MSBNK-UFZ-WANA042125AF82PH
RECORD_TITLE: Benzothiazole; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
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$NAME: Benzothiazole
CH$NAME: 1,3-benzothiazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₅NS
CH$EXACT_MASS: 135.01427016
CH$SMILES: S1C=NC2=CC=CC=C12
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$LINK: CHEBI 45993
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150
AC$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 7.748 min

MS$FOCUSED_ION: BASE_PEAK 136.022
MS$FOCUSED_ION: PRECURSOR_M/Z 136.0215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12008734
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$SPLASH: splash10-000i-0900000000-7096841a02e88380f708
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -1.97
  77.0386 C6H5+ 1 77.0386 -0.11
  78.0465 C6H6+ 1 78.0464 1.18
  109.0107 C6H5S+ 1 109.0106 0.67
  136.0216 C7H6NS+ 1 136.0215 0.51
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  65.0384 58761.7 14
  77.0386 164771.3 41
  78.0465 6768.2 1
  109.0107 1178247.1 294
  136.0216 4001305.5 999
//