ACCESSION: MSBNK-BAFG-CSL2311107555
RECORD_TITLE: 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$NAME: 2-Mercaptobenzoxazole
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₇H₅NOS
CH$EXACT_MASS: 151.0092
CH$SMILES: S=C1Nc2ccccc2O1
CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10)
CH$LINK: CAS 2382-96-9
CH$LINK: INCHIKEY FLFWJIBUZQARMD-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 8.264 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 152.0165
MS$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$SPLASH: splash10-0ue9-4900000000-6d30c3d63813f57a7c67
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  59.9949 1.8 34
  60.9797 0.7 13
  65.043 19.1 366
  80.0518 9.1 174
  90.0351 5.3 101
  91.0445 0.8 15
  92.0506 4.7 90
  93.0354 7.9 151
  94.0427 2 38
  97.0131 2.4 46
  106.9956 1.4 26
  108.0441 9.5 182
  119.0355 3.2 61
  120.0441 1.8 34
  124.023 1.5 28
  125.006 2.3 44
  132.9976 0.6 11
  134.0065 24.1 462
  152.017 52.1 999
  162.013 1.9 36
//