ACCESSION: MSBNK-Athens_Univ-AU287706
RECORD_TITLE: 2-(4-Morpholinyl)benzothiazole; LC-ESI-QTOF; MS2; CE: Ramp 20-30 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 2877

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$EXACT_MASS: 220.0670340
CH$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$LINK: CHEMSPIDER 70292
CH$LINK: COMPTOX DTXSID90891505

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20-30 eV
AC$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 8.494 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$FOCUSED_ION: BASE_PEAK 221.074
MS$FOCUSED_ION: PRECURSOR_M/Z 221.0743
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$SPLASH: splash10-00di-0790000000-f2ac6800ecd5e6be51ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0116 C6H5S+ 1 109.0106 8.91
  117.0573 C8H7N+ 1 117.0573 0.21
  124.0216 C6H6NS+ 1 124.0215 0.04
  136.0212 C7H6NS+ 2 136.0215 -2.45
  137.0242 C6[13]CH6NS+ 1 137.0254 -9.22
  149.0227 C11H3N+ 1 149.026 -22.34
  150.0367 C11H4N+ 2 150.0338 18.83
  151.0385 C10[13]CH4N+ 1 151.0377 5.08
  175.0313 C9H7N2S+ 1 175.0324 -6.61
  177.0474 C9H9N2S+ 1 177.0481 -3.76
  178.0505 C8[13]CH9N2S+ 1 178.052 -8.38
  179.043 C9H9N2[34]S+ 1 179.0444 -8.29
  203.0628 C11H11N2S+ 1 203.0637 -4.83
  219.0577 C11H11N2OS+ 1 219.0587 -4.49
  221.0743 C11H13N2OS+ 1 221.0743 -0.06
  222.077 C10[13]CH13N2OS+ 1 222.0782 -5.43
  223.0709 C11H13N2O[34]S+ 1 223.0707 1.01
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  109.0116 24528 24
  117.0573 12468 12
  124.0216 10520 10
  136.0212 90264 91
  137.0242 5672 5
  149.0227 28448 28
  150.0367 150276 152
  151.0385 8968 9
  175.0313 13524 13
  177.0474 541704 548
  178.0505 37144 37
  179.043 15012 15
  203.0628 11632 11
  219.0577 7208 7
  221.0743 986292 999
  222.077 140400 142
  223.0709 45332 45
//