ACCESSION: MSBNK-Athens_Univ-AU287801
RECORD_TITLE: 2-Morpholinothiobenzothiazole; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2878

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: 252.0391050
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
CH$LINK: COMPTOX DTXSID0021096

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.853 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 253.046
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0464
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0udi-0090000000-11ad3021c8f7af59b50a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  220.0662 C11H12N2OS+ 1 220.0665 -1.49
  253.0465 C11H13N2OS2+ 1 253.0464 0.51
  254.049 C10[13]CH13N2OS2+ 1 254.0503 -5.17
  255.0422 C11H13N2OS[34]S+ 1 255.0427 -1.94
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  220.0662 9108 11
  253.0465 782820 999
  254.049 79304 101
  255.0422 50788 64
//