ACCESSION: MSBNK-BAFG-CSL23111027136
RECORD_TITLE: Thieno[3,2-b]pyridin-7-ol; LC-ESI-QTOF; MS2; 80 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$NAME: Thieno[3,2-b]pyridin-7-ol
CH$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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
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$FOCUSED_ION: PRECURSOR_M/Z 152.0165
MS$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$SPLASH: splash10-000i-9000000000-94bad89c0536b6135849
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  31.9713 0.4 11
  35.9997 3.1 88
  37.0078 14.2 406
  38.0042 1.3 37
  38.0156 13.5 386
  39.0235 34.9 999
  40.0185 3 85
  41.0264 1 28
  42.0334 0.5 14
  43.972 1 28
  44.0131 1.7 48
  44.9797 25.6 732
  49.0067 1.4 40
  50.0153 3.3 94
  51.0232 3.3 94
  52.0178 1.7 48
  53.002 8.9 254
  53.0389 6.7 191
  54.034 0.8 22
  55.0174 1 28
  56.9789 3.8 108
  57.9868 2.3 65
  59.9985 0.6 17
  61.0081 3 85
  62.0151 6.7 191
  63.0231 7.1 203
  64.0179 1.3 37
  67.0406 1.2 34
  67.9706 0.9 25
  68.0131 1.7 48
  68.9791 13.5 386
  69.9869 1 28
  70.9943 2.4 68
  75.0099 6.6 188
  76.0178 5.1 145
  80.0491 1.5 42
  80.9789 1.8 51
  81.986 0.9 25
  82.9934 0.4 11
  83.9894 0.5 14
  92.9787 0.6 17
  94.9944 1 28
  97.0089 1.1 31
//
