ACCESSION: MSBNK-BAFG-CSL23111012474
RECORD_TITLE: 2-Piperidin-3-yl-benzothiazole; LC-ESI-QTOF; MS2; 140 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$NAME: 2-Piperidin-3-yl-benzothiazole
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₂H₁₄N₂S
CH$EXACT_MASS: 218.0878
CH$SMILES: C1CC(CNC1)C2=NC3=CC=CC=C3S2
CH$IUPAC: InChI=1S/C12H14N2S/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2
CH$LINK: CAS 750640-97-2
CH$LINK: INCHIKEY PXPKASSSZWCUJE-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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 5.623 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 219.095
MS$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$SPLASH: splash10-014i-9000000000-77b6ba65c0e748293ad2
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  36 0.5 17
  37.007 2 69
  38.0147 1.7 59
  39.0231 3.6 125
  43.971 0.7 24
  44.05 0.7 24
  44.9793 3.6 125
  49.0076 0.8 27
  50.0149 3.2 111
  51.0231 3.2 111
  57.9877 1.1 38
  61.0072 1.7 59
  62.0152 2.6 90
  63.0231 3 104
  65.0381 1.8 62
  67.971 3.9 136
  68.9793 28.6 999
  73.0067 0.6 20
  74.0145 3.5 122
  75.0217 0.7 24
  76.0181 0.4 13
  77.0387 0.9 31
  80.9786 1 34
  81.9866 3 104
  89.0396 0.7 24
  91.9725 0.8 27
  92.9793 2.5 87
  108.0025 0.6 20
//