ACCESSION: MSBNK-BAFG-CSL2311108130
RECORD_TITLE: 5-Chloro-2-mercaptobenzoxazole; LC-ESI-QTOF; MS2; 30 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 5-Chloro-2-mercaptobenzoxazole
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₇H₄ClNOS
CH$EXACT_MASS: 184.9702
CH$SMILES: Clc1ccc2OC(=S)Nc2c1
CH$IUPAC: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11)
CH$LINK: CAS 22876-19-3
CH$LINK: INCHIKEY BOBIZYYFYLLRAH-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.98 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 185.9775
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-000l-1900000000-e529c449337f558ac141
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  72.9902 0.5 43
  90.0341 0.6 52
  98.9992 3.7 324
  114.0106 3.6 315
  126.0088 0.8 70
  126.994 1.7 148
  130.9708 0.5 43
  132.9994 0.9 78
  142.0053 6.2 543
  151.009 3.6 315
  152.9971 0.5 43
  158.9665 1.2 105
  185.9774 11.4 999
//