ACCESSION: MSBNK-BAFG-CSL2311093666
RECORD_TITLE: 2-Morpholin-4-yl-benzothiazole; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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: splash10-0a4i-1900000000-7a001719d03203983b33
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  45.0424 3.4 14
  55.0589 2.4 10
  65.043 33.6 144
  67.0588 2.6 11
  68.9827 4.9 21
  74.0085 2.4 10
  77.0405 13.6 58
  79.0574 3.4 14
  80.0514 15 64
  89.0398 2.4 10
  90.0341 3 12
  91.0548 8.9 38
  92.0498 6 25
  96.0024 4.4 18
  104.0486 2.7 11
  105.0452 3.8 16
  105.0685 3.1 13
  106.0645 5.6 24
  108.002 12.2 52
  109.0112 232.1 999
  116.0488 6 25
  117.057 43.9 188
  123.0133 7 30
  124.0206 23 98
  134.0048 14.1 60
  135.0126 21.2 91
  136.0212 92 395
  144.0671 3.8 16
  148.0204 5.7 24
  149.0276 16.7 71
  150.0357 89.6 385
  151.0317 14.1 60
  162.0368 3.9 16
  163.0313 7.3 31
  175.0319 23.6 101
  177.047 35.8 154
  189.0475 5.5 23
  221.0735 2.9 12
//
