ACCESSION: MSBNK-BAFG-CSL23111027247
RECORD_TITLE: Thieno[3,2-b]pyridin-7-ol; 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$NAME: Thieno[3,2-b]pyridin-7-ol
CH$COMPOUND_CLASS:
CH$FORMULA: C₇H₅NOS
CH$EXACT_MASS: 151.0092
CH$SMILES: C1=CNC2=C(C1=O)SC=C2
CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9)
CH$LINK: CAS 107818-20-2
CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 4.72 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 150.0019
MS$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$SPLASH: splash10-00e9-8900000000-91e9f52dde5d6dd511d3
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  32.9804 1.7 11
  49.0074 9.6 65
  50.0039 9.8 66
  56.9794 5.2 35
  57.9747 19.5 132
  64.018 1.6 10
  65.9978 35.4 241
  68.9805 1.8 12
  80.9791 27.6 187
  81.9749 85.5 582
  83.9902 69.1 470
  90.0344 21.1 143
  92.9794 2.9 19
  93.9885 4.1 27
  94.9832 2.5 17
  94.9951 24.9 169
  118.0295 10.5 71
  120.9988 146.7 999
  122.0066 82.6 562
  148.995 3.9 26
  150.002 89.9 612
//