ACCESSION: MSBNK-BAFG-CSL2311093662
RECORD_TITLE: 2-Morpholin-4-yl-benzothiazole; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.09
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$NAME: 2-Morpholin-4-yl-benzothiazole
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C11H12N2OS
CH$EXACT_MASS: 220.067
CH$SMILES: c1ccc2c(c1)nc(s2)N3CCOCC3
CH$IUPAC: InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2
CH$LINK: CAS 4225-26-7
CH$LINK: INCHIKEY VVUVJGRVEYHIHC-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 9.363 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 221.0743
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: splash10-066r-9400000000-861dac530549aed2b36f
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  37.0148 1.2 19
  42.0434 1.3 20
  51.0283 4.3 68
  53.0443 1.5 24
  57.9929 1.4 22
  64.0318 0.7 11
  64.0396 0.7 11
  64.0555 0.6 9
  65.0434 62.3 999
  68.9833 30.6 490
  69.9908 4.3 68
  75.0262 0.8 12
  76.0313 0.7 11
  77.041 17.6 282
  78.0369 2 32
  79.0563 2.3 36
  80.0516 14.3 229
  81.9894 8.8 141
  82.9959 1.2 19
  89.0395 9.3 149
  90.0426 9.9 158
  91.0433 3.6 57
  91.0535 4.8 76
  92.0506 0.7 11
  92.9804 1.9 30
  94.9961 4.4 70
  96.0035 16.7 267
  97.0099 1.3 20
  103.0535 0.8 12
  104.0493 1 16
  105.0446 2.1 33
  105.0689 0.8 12
  106.0639 0.8 12
  106.9949 2 32
  108.0026 26.9 431
  109.0105 42 673
  115.052 1.6 25
  116.0492 1 16
  117.0566 5 80
  118.0517 2 32
  121.0099 1.1 17
  122.0046 3.2 51
  123.0122 3.2 51
  124.0219 1.8 28
  128.0593 0.7 11
  132.9975 0.7 11
  134.0054 2.9 46
  135.0132 3 48
  136.0203 5 80
  148.0204 1.7 27
  149.0293 1 16
  150.0243 1.7 27
  175.031 1.3 20
//
