ACCESSION: MSBNK-UFZ-WANA2432155BE0PH
RECORD_TITLE: 2(4-morpholinyl)benzothiazole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 2(4-morpholinyl)benzothiazole
CH$NAME: 2-(4-Morpholinyl)benzothiazole
CH$NAME: 4-(1,3-benzothiazol-2-yl)morpholine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₂N₂OS
CH$EXACT_MASS: 220.067034004
CH$SMILES: C1CN(CCO1)C1=NC2=CC=CC=C2S1
CH$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: CHEBI 181575
CH$LINK: PUBCHEM CID:77901
CH$LINK: INCHIKEY VVUVJGRVEYHIHC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 70292
CH$LINK: COMPTOX DTXSID90891505

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.220 min

MS$FOCUSED_ION: BASE_PEAK 221.0749
MS$FOCUSED_ION: PRECURSOR_M/Z 221.0743
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 34178508
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-00fr-0790000000-f13d621656538f929e17
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0106 C6H5S+ 1 109.0106 -0.16
  117.0573 C8H7N+ 1 117.0573 0.01
  124.0216 C6H6NS+ 1 124.0215 0.36
  136.0216 C7H6NS+ 1 136.0215 0.04
  144.068 C9H8N2+ 1 144.0682 -1.68
  150.0372 C8H8NS+ 1 150.0372 -0.13
  160.0219 C9H6NS+ 1 160.0215 1.99
  163.0325 C8H7N2S+ 1 163.0324 0.08
  175.0325 C9H7N2S+ 1 175.0324 0.1
  176.0406 C9H8N2S+ 1 176.0403 1.84
  177.0481 C9H9N2S+ 1 177.0481 -0.15
  189.0478 C10H9N2S+ 1 189.0481 -1.64
  190.0558 C10H10N2S+ 1 190.0559 -0.58
  193.0423 C9H9N2OS+ 1 193.043 -3.57
  203.0637 C11H11N2S+ 1 203.0637 -0.18
  219.059 C11H11N2OS+ 1 219.0587 1.71
  221.0743 C11H13N2OS+ 1 221.0743 -0.08
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  109.0106 58803.7 13
  117.0573 46375.2 10
  124.0216 34782.8 7
  136.0216 444313.7 100
  144.068 13849.1 3
  150.0372 666213.6 151
  160.0219 9794.1 2
  163.0325 6751.7 1
  175.0325 52517.3 11
  176.0406 24560.3 5
  177.0481 2539535 577
  189.0478 9372.9 2
  190.0558 20912.3 4
  193.0423 12531.7 2
  203.0637 56310 12
  219.059 36668.6 8
  221.0743 4396198.5 999
//