ACCESSION: MSBNK-BAFG-CSL2311093674
RECORD_TITLE: 2-Morpholin-4-yl-benzothiazole; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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-3900000000-43eb22097680d3a79c77
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  45.0414 2.5 15
  55.059 2.1 13
  65.0438 60.7 378
  68.9829 12.1 75
  77.0415 17.3 107
  79.0571 3.4 21
  80.0525 21.9 136
  89.0399 5.1 31
  90.0372 5.3 33
  90.0474 4 24
  91.0438 3.1 19
  91.0555 5.5 34
  92.0497 3.9 24
  96.0039 10.8 67
  97.0122 1.9 11
  104.0496 1.7 10
  105.0447 4.9 30
  105.0692 2 12
  106.064 3.8 23
  106.9964 2.5 15
  108.0029 25 155
  109.0115 160.3 999
  116.0505 5.3 33
  117.0574 27.8 173
  118.0516 4.2 26
  122.0055 4 24
  123.0134 8.1 50
  124.0211 11.6 72
  134.0052 10.2 63
  135.0134 15.1 94
  136.0216 39.2 244
  148.0208 5.8 36
  149.0285 8 49
  150.0341 24.3 151
  151.0314 8 49
  162.0364 2.3 14
  163.0312 3.2 19
  175.0321 13.4 83
  177.0465 3.7 23
  189.0478 1.9 11
//
