ACCESSION: MSBNK-BAFG-CSL23111012476
RECORD_TITLE: 2-Piperidin-3-yl-benzothiazole; LC-ESI-QTOF; MS2; 70 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 70
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$SPLASH: splash10-0a4j-3900000000-cb463d4d6c3791045ad2
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  39.0227 1 26
  44.0496 1.9 49
  44.9793 8.5 221
  51.0224 1 26
  55.0538 0.7 18
  57.9876 1.5 39
  63.0237 0.5 13
  65.0388 12.7 331
  67.9707 0.7 18
  68.9795 11.4 297
  70.0655 2 52
  75.0214 0.6 15
  77.0384 10.5 273
  78.0463 0.4 10
  80.0505 0.5 13
  81.9873 9 234
  89.0382 2.1 54
  90.0465 1.2 31
  91.042 0.4 10
  91.0553 0.8 20
  92.9785 1.6 41
  102.0351 1 26
  103.0518 1.2 31
  104.0491 11.3 294
  105.0573 0.6 15
  106.9931 1.4 36
  108.003 38.3 999
  109.0107 26.2 683
  115.053 0.9 23
  116.0496 3.7 96
  117.0571 8.9 232
  121.0109 11.4 297
  122.0168 1.1 28
  128.0508 0.5 13
  129.0656 0.6 15
  130.0645 3.3 86
  135.0132 0.9 23
  136.0217 2.9 75
  146.008 0.9 23
  147.0261 1.2 31
  148.0218 27.3 712
  149.0294 31.8 829
  160.0209 2.3 59
  162.0362 5.5 143
  172.0286 0.4 10
  173.0285 6 156
  174.0376 9.7 253
  175.0445 1.1 28
  186.0411 1.3 33
//
