ACCESSION: MSBNK-BAFG-CSL2311107546
RECORD_TITLE: 2-Mercaptobenzoxazole; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0viu-9600000000-a65c228c92dc80bc274e
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  53.0445 1.1 63
  59.9958 1.6 91
  60.9785 3.4 195
  64.0355 0.9 51
  65.043 17.4 999
  80.0521 7.4 424
  90.0351 7.3 419
  91.0429 1.4 80
  92.028 0.5 28
  92.0508 2.1 120
  93.0342 3.1 177
  94.0428 1.3 74
  97.0116 1.7 97
  106.9954 1.8 103
  108.0451 4.1 235
  119.0375 1.6 91
  120.0453 0.9 51
  124.0223 0.6 34
  125.0052 0.9 51
  132.9997 0.5 28
  134.0061 9.6 551
  152.0162 17.4 999
  162.012 0.7 40
//