MassBank Record: SM884202



 2-Morpholinothiobenzothiazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM884202
RECORD_TITLE: 2-Morpholinothiobenzothiazole; 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 8842

CH$NAME: 2-Morpholinothiobenzothiazole CH$NAME: 2-(Morpholinothio)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H12N2OS2 CH$EXACT_MASS: 252.03911 CH$SMILES: C1CN(CCO1)SC1=NC2=CC=CC=C2S1 CH$IUPAC: InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 102-77-2 CH$LINK: PUBCHEM CID:7619 CH$LINK: INCHIKEY MHKLKWCYGIBEQF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 7337
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 11.242 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 194.1173 MS$FOCUSED_ION: PRECURSOR_M/Z 253.0464 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$SPLASH: splash10-0f79-9170000000-97bd0241fc5073483358 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0497 C3H6N+ 1 56.0495 3.79 57.0575 C3H7N+ 1 57.0573 3.46 58.0653 C3H8N+ 1 58.0651 3.22 68.0496 C4H6N+ 1 68.0495 1.83 72.0445 C3H6NO+ 1 72.0444 1.41 86.0601 C4H8NO+ 1 86.06 0.48 87.0679 C4H9NO+ 1 87.0679 0.35 118.0322 C4H8NOS+ 1 118.0321 0.45 136.0216 C7H6NS+ 1 136.0215 0.27 148.0214 C8H6NS+ 1 148.0215 -1.13 162.0373 C9H8NS+ 1 162.0372 0.9 163.0327 C8H7N2S+ 1 163.0324 1.31 163.0453 C9H9NS+ 1 163.045 1.48 165.9781 C7H4NS2+ 1 165.978 0.59 166.9859 C7H5NS2+ 1 166.9858 0.52 167.9937 C7H6NS2+ 1 167.9936 0.45 175.0325 C9H7N2S+ 1 175.0324 0.33 176.0406 C9H8N2S+ 1 176.0403 1.65 182.0091 C8H8NS2+ 1 182.0093 -0.74 192.0353 C9H8N2OS+ 1 192.0352 0.5 198.0043 C8H8NOS2+ 1 198.0042 0.59 205.0432 C10H9N2OS+ 1 205.043 0.95 219.0592 C11H11N2OS+ 1 219.0587 2.25 220.0666 C11H12N2OS+ 1 220.0665 0.39 253.0465 C11H13N2OS2+ 1 253.0464 0.4 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 56.0497 15280565 149 57.0575 7113604 69 58.0653 3255572.5 31 68.0496 287883.5 2 72.0445 351814.6 3 86.0601 75217512 734 87.0679 29631930 289 118.0322 1028766.2 10 136.0216 3546551.2 34 148.0214 349567.3 3 162.0373 234207.5 2 163.0327 266925.5 2 163.0453 355193.1 3 165.9781 4915396 48 166.9859 1274026.1 12 167.9937 6118267.5 59 175.0325 144963.4 1 176.0406 175505.9 1 182.0091 102858.9 1 192.0353 165196.8 1 198.0043 428853.8 4 205.0432 232789.6 2 219.0592 203853.8 1 220.0666 7463287 72 253.0465 102272816 999 //