ACCESSION: MSBNK-UFZ-WANA243311C9CFPH
RECORD_TITLE: 2-Morpholinothiobenzothiazole; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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: 252.039105004
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.153 min

MS$FOCUSED_ION: BASE_PEAK 253.0472
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0464
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 30718548
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 3.11.2

PK$SPLASH: splash10-000i-9120000000-1d509552f117a44c882c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.94
  57.057 C3H7N+ 1 57.0573 -4.8
  86.06 C4H8NO+ 1 86.06 -0.69
  87.0678 C4H9NO+ 1 87.0679 -1.11
  118.0319 C4H8NOS+ 1 118.0321 -2.1
  136.0215 C7H6NS+ 1 136.0215 -0.53
  148.0212 C8H6NS+ 1 148.0215 -2.08
  165.978 C7H4NS2+ 1 165.978 0.05
  166.9857 C7H5NS2+ 1 166.9858 -0.32
  167.9935 C7H6NS2+ 1 167.9936 -0.4
  182.0097 C8H8NS2+ 1 182.0093 2.14
  220.0665 C11H12N2OS+ 1 220.0665 -0.02
  253.0464 C11H13N2OS2+ 1 253.0464 -0.08
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  56.0492 636096.9 104
  57.057 319639.5 52
  86.06 6086328.5 999
  87.0678 2240328.5 367
  118.0319 65772.6 10
  136.0215 247402.7 40
  148.0212 16948.1 2
  165.978 327017.9 53
  166.9857 81639.4 13
  167.9935 440445.1 72
  182.0097 22757 3
  220.0665 439526.2 72
  253.0464 2373116.2 389
//