ACCESSION: MSBNK-BAFG-CSL23111012477
RECORD_TITLE: 2-Piperidin-3-yl-benzothiazole; LC-ESI-QTOF; MS2; 100 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 100
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$SPLASH: splash10-014i-9200000000-c4eb0cc1862cc0b102ed
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  37.008 0.6 16
  38.0162 0.8 22
  39.023 3.7 103
  43.9713 0.4 11
  44.0496 1.6 44
  44.9793 6.7 188
  50.0153 1.4 39
  51.023 3.7 103
  54.0347 0.5 14
  57.9869 3 84
  61.0083 0.5 14
  62.015 1.1 30
  63.0232 3.4 95
  64.0313 0.6 16
  65.039 14.5 406
  67.9715 1.7 47
  68.9795 35.6 999
  70.0657 0.6 16
  70.9953 0.4 11
  74.0151 1.6 44
  75.0228 1.5 42
  76.019 0.7 19
  76.0305 0.7 19
  77.039 8.9 249
  78.0468 0.5 14
  80.9807 1.1 30
  81.9873 13.7 384
  89.0393 3.6 101
  90.0483 0.7 19
  91.0443 0.5 14
  92.9794 4.4 123
  94.9959 0.6 16
  102.0434 1 28
  103.0541 0.6 16
  104.0492 1 28
  106.9942 1.6 44
  108.0033 10.9 305
  109.0115 4.7 131
  116.0481 0.9 25
  117.0584 1.1 30
  121.0109 3.2 89
  128.0508 0.5 14
  130.063 0.6 16
  136.0238 0.4 11
  148.0212 2 56
  172.0262 0.4 11
  173.0333 1.1 30
//
