ACCESSION: MSBNK-Antwerp_Univ-AN124208
RECORD_TITLE: Benzothiazole; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+
DATE: 2021.09.04
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1242
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Benzothiazole
CH$NAME: 1,3-benzothiazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₅NS
CH$EXACT_MASS: 135.0143
CH$SMILES: C1=CC=C2C(=C1)N=CS2
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$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-591
AC$CHROMATOGRAPHY: COLUMN_NAME InfinityLab Poroshell 120 EC-C18 2.7µm, 3x100mm, Agilent Technologies
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 50/50 at 3 min, 20/80 at 5 min, 2/98 at 16 min, 2/98 at 17 min, 95/5 at 17.1 min, 95/5 at 21 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.332 min

MS$FOCUSED_ION: BASE_PEAK 118.0862
MS$FOCUSED_ION: PRECURSOR_M/Z 136.0215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 860.59
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 3.1.1

PK$SPLASH: splash10-014i-9000000000-85bb893fcff175168330
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0388 C5H5+ 1 65.0386 2.76
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
65.0388 524.8 999
//