MassBank Record: SM884101



 2-(4-Morpholinyl)benzothiazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM884101
RECORD_TITLE: 2-(4-Morpholinyl)benzothiazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8841

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$EXACT_MASS: 220.06703 CH$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$LINK: PUBCHEM CID:77901 CH$LINK: INCHIKEY VVUVJGRVEYHIHC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 70292
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.370 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 221.074 MS$FOCUSED_ION: PRECURSOR_M/Z 221.0743 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-0290000000-62010a98dda97b1efdb8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 109.0106 C6H5S+ 1 109.0106 -0.58 117.0574 C8H7N+ 1 117.0573 0.69 124.0216 C6H6NS+ 1 124.0215 0.38 136.0215 C7H6NS+ 1 136.0215 -0.07 144.0684 C9H8N2+ 1 144.0682 1.31 150.0373 C8H8NS+ 1 150.0372 0.37 175.0327 C9H7N2S+ 1 175.0324 1.37 176.0403 C9H8N2S+ 1 176.0403 0 177.0481 C9H9N2S+ 1 177.0481 0.19 190.056 C10H10N2S+ 1 190.0559 0.5 203.0638 C11H11N2S+ 1 203.0637 0.35 219.0587 C11H11N2OS+ 1 219.0587 0.16 221.0744 C11H13N2OS+ 1 221.0743 0.28 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 109.0106 4748064 7 117.0574 2435960 3 124.0216 1820571.5 2 136.0215 19776370 32 144.0684 710953.8 1 150.0373 26574392 43 175.0327 1585076.5 2 176.0403 896959 1 177.0481 80151576 130 190.056 799831.8 1 203.0638 1417234.9 2 219.0587 851248.1 1 221.0744 615200960 999 //