ACCESSION: MSBNK-BAFG-CSL2311093670
RECORD_TITLE: 2-Morpholin-4-yl-benzothiazole; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-014i-9200000000-569a741606c1e8e24f77
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  42.0417 0.6 13
  45.0395 0.8 17
  51.0288 6 133
  52.0351 0.5 11
  53.0459 2.7 60
  57.9916 1.8 40
  64.0347 1.8 40
  65.0433 44.8 999
  67.9762 1.8 40
  68.9837 38.8 865
  69.0158 0.6 13
  69.0269 0.5 11
  69.9908 4.5 100
  74.0197 0.9 20
  75.0261 0.9 20
  76.0346 0.8 17
  77.0414 13.7 305
  78.0363 1.4 31
  78.0494 1.2 26
  79.0565 0.7 15
  80.0519 7.7 171
  80.9816 1.1 24
  81.99 8.4 187
  82.9969 0.8 17
  89.0399 8 178
  90.0356 4.8 107
  90.0475 3.6 80
  91.0432 3.6 80
  91.0556 2.4 53
  92.0495 0.6 13
  92.9801 3.3 73
  94.9959 6.6 147
  96.0031 12.9 287
  97.011 0.8 17
  103.0532 0.7 15
  104.0486 0.5 11
  105.0441 1 22
  106.9953 1.8 40
  108.003 21.7 483
  109.0104 19.6 437
  115.0553 0.6 13
  117.0572 2 44
  118.0527 1.2 26
  121.012 1.4 31
  122.0057 2.1 46
  123.015 0.5 11
  124.0214 0.7 15
  128.0613 0.8 17
  132.9968 0.7 15
  134.0047 1.1 24
  135.0139 0.8 17
  136.0218 1.4 31
  148.0225 0.6 13
//