ACCESSION: MSBNK-BAFG-CSL23111027137
RECORD_TITLE: Thieno[3,2-b]pyridin-7-ol; LC-ESI-QTOF; MS2; 90 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 90
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$SPLASH: splash10-000i-9000000000-53ee03ea42190d041820
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  31.9712 0.7 24
  35.9993 3.4 117
  37.0078 21.2 730
  38.0027 1.1 37
  38.0155 14.2 489
  39.0234 22.9 788
  40.018 1.9 65
  41.0253 1.5 51
  43.9717 2.6 89
  44.0131 0.7 24
  44.9798 29 999
  45.9743 0.4 13
  49.0079 1.8 62
  50.0151 4.7 161
  51.0231 2.6 89
  52.018 2 68
  53.0027 6.8 234
  53.0383 2.4 82
  54.0335 0.5 17
  56.9793 2.9 99
  57.986 2.7 93
  59.9988 1.4 48
  61.0063 4.7 161
  62.0149 6.6 227
  63.0227 5.2 179
  64.0178 0.5 17
  67.9714 1.9 65
  68.0115 1.2 41
  68.9793 11 378
  69.9866 0.5 17
  70.9939 0.9 31
  75.01 5.7 196
  76.017 2.9 99
  80.9801 1.5 51
  81.9864 0.8 27
  92.9778 0.5 17
  94.9937 0.4 13
//
