ACCESSION: MSBNK-BAFG-CSL2311093675
RECORD_TITLE: 2-Morpholin-4-yl-benzothiazole; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 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: splash10-0aor-8900000000-fa30df72d2b64e4eeb33
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  45.0414 1.3 14
  51.0289 1.6 17
  53.0451 2.2 24
  55.0589 1.1 12
  65.0434 67.1 744
  67.0576 1.1 12
  68.9826 20.6 228
  69.9908 2.2 24
  77.041 19.4 215
  78.0348 1.5 16
  79.0568 2.9 32
  80.0513 18.9 209
  81.9888 4.5 49
  82.9965 1.2 13
  89.0395 7.8 86
  90.0354 5.9 65
  90.0466 6.4 71
  91.0547 9.9 109
  92.0507 2.4 26
  92.9798 1.3 14
  94.9948 2.5 27
  96.0032 15.6 173
  97.0113 1.8 19
  104.05 1.7 18
  105.0446 3.5 38
  105.071 1.1 12
  106.0647 1 11
  106.9939 2.3 25
  108.0026 29.8 330
  109.011 90 999
  115.0532 1.2 13
  116.0479 3.2 35
  117.0567 13.5 149
  118.0525 2.9 32
  121.01 2.2 24
  122.0044 3.5 38
  123.0137 6.1 67
  124.0205 4.8 53
  133.0056 1.3 14
  134.0054 6.5 72
  135.0131 9.1 101
  136.0209 14.7 163
  148.0209 3.6 39
  149.0284 2.6 28
  150.0274 5.9 65
  151.0312 2.6 28
  175.0328 4.1 45
//
