ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER 70292
CH$LINK: COMPTOX DTXSID90891505

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//