ACCESSION: MSBNK-BAFG-CSL23111012473
RECORD_TITLE: 2-Piperidin-3-yl-benzothiazole; LC-ESI-QTOF; MS2; 60 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$NAME: 2-Piperidin-3-yl-benzothiazole
CH$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 60
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$SPLASH: splash10-0002-1900000000-209908ec444fed4fe3be
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  44.0498 4 43
  44.9796 12.1 131
  55.0546 1.2 13
  57.9871 1 10
  65.0386 7 75
  68.9791 5.1 55
  70.0648 5 54
  77.0385 7.6 82
  81.9872 5.1 55
  89.0388 1.2 13
  91.0536 1.3 14
  104.0497 18.6 201
  108.0031 30 325
  109.0108 34.8 377
  116.0504 4.2 45
  117.0568 9.5 102
  121.0104 11.7 126
  122.0185 1.6 17
  130.0641 3.7 40
  135.0133 1.2 13
  136.0211 4.6 49
  146.0061 1.1 11
  148.0219 69 747
  149.0295 92.2 999
  160.0211 2.1 22
  162.0371 13 140
  173.0289 6.3 68
  174.0373 17.6 190
  175.0447 5.5 59
  186.0336 1.2 13
  190.0688 3.7 40
//
