ACCESSION: MSBNK-Athens_Univ-AU287703
RECORD_TITLE: 2-(4-Morpholinyl)benzothiazole; LC-ESI-QTOF; MS2; CE: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.513 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$FOCUSED_ION: BASE_PEAK 221.0735
MS$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$SPLASH: splash10-00b9-0930000000-10ff8e0dc2f2871b66ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0562 C8H7N+ 1 117.0573 -9.18
  124.0203 C6H6NS+ 2 124.0215 -10.42
  134.0041 C10N+ 2 134.0025 12.1
  135.0121 C7H5NS+ 2 135.0137 -11.95
  136.0202 C7H6NS+ 2 136.0215 -9.66
  137.0228 C6[13]CH6NS+ 1 137.0254 -19.24
  138.0155 C7H6N[34]S+ 1 138.0179 -17.49
  144.0668 C9H8N2+ 1 144.0682 -9.6
  148.02 C8H6NS+ 2 148.0215 -10.69
  149.0223 C11H3N+ 1 149.026 -24.68
  150.0358 C8H8NS+ 2 150.0372 -9.11
  151.0376 C7[13]CH8NS+ 1 151.0411 -23.3
  152.0317 C8H8N[34]S+ 1 152.0335 -12.35
  160.0199 C9H6NS+ 1 160.0215 -10.11
  163.0309 C8H7N2S+ 2 163.0324 -9.77
  175.0309 C9H7N2S+ 1 175.0324 -8.79
  176.0376 C9H8N2S+ 1 176.0403 -15.22
  177.0468 C9H9N2S+ 1 177.0481 -7.27
  178.0496 C8[13]CH9N2S+ 1 178.052 -13.48
  179.0426 C9H9N2[34]S+ 1 179.0444 -10.11
  189.0461 C10H9N2S+ 1 189.0481 -10.59
  190.0541 C10H10N2S+ 1 190.0559 -9.66
  203.0621 C11H11N2S+ 1 203.0637 -8.02
  219.0568 C11H11N2OS+ 1 219.0587 -8.63
  221.0733 C11H13N2OS+ 1 221.0743 -4.47
  222.0762 C10[13]CH13N2OS+ 1 222.0782 -8.86
  223.0694 C11H13N2O[34]S+ 1 223.0707 -5.43
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  117.0562 25520 23
  124.0203 20620 19
  134.0041 6668 6
  135.0121 7820 7
  136.0202 220800 204
  137.0228 14340 13
  138.0155 7668 7
  144.0668 9292 8
  148.02 6060 5
  149.0223 51572 47
  150.0358 412440 382
  151.0376 27248 25
  152.0317 13176 12
  160.0199 7488 6
  163.0309 11096 10
  175.0309 42324 39
  176.0376 11732 10
  177.0468 1077200 999
  178.0496 76880 71
  179.0426 28768 26
  189.0461 10264 9
  190.0541 8972 8
  203.0621 20808 19
  219.0568 11900 11
  221.0733 655876 608
  222.0762 69532 64
  223.0694 24344 22
//