ACCESSION: MSBNK-BAFG-CSL23111027133
RECORD_TITLE: Thieno[3,2-b]pyridin-7-ol; LC-ESI-QTOF; MS2; 50 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 50
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$SPLASH: splash10-001j-9200000000-872a704545bc98b6da8e
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  37.0074 4.7 41
  38.0155 4.5 39
  39.0233 53.6 470
  44.0137 3.8 33
  44.9796 22.3 195
  51.0223 3.5 30
  52.0182 1.6 14
  53.0026 12.7 111
  53.0388 46.6 408
  54.0337 3.5 30
  55.0177 5.6 49
  56.979 3.1 27
  57.9871 3.4 29
  61.0061 1.3 11
  62.0148 1.3 11
  63.0232 18.7 164
  64.0173 1.5 13
  64.0299 1.7 14
  65.0379 2.7 23
  66.0335 3 26
  67.0414 21.6 189
  68.0142 10.3 90
  68.9794 13.8 121
  69.9872 1.3 11
  70.995 10.4 91
  75.0104 2.2 19
  76.0182 18.3 160
  78.0339 3.5 30
  79.0416 2.7 23
  80.0496 113.9 999
  80.9794 2 17
  81.9868 1.5 13
  82.9952 41.4 363
  83.9902 4.9 42
  84.0022 7.5 65
  84.9731 1.4 12
  90.0339 12.8 112
  91.0411 5.1 44
  94.0285 23.3 204
  94.9946 1.9 16
  96.0031 5.5 48
  97.0105 109 956
  98.0047 5.3 46
  100.0216 6.8 59
  106.9943 3.4 29
  108.0434 6 52
  110.0057 52 456
  111.0011 8.5 74
  111.9842 3.9 34
  120.0436 7.8 68
  122.004 1.8 15
  123.0127 6.8 59
  124.0205 7.8 68
  134.0058 14.6 128
  152.0164 26.7 234
//
