ACCESSION: MSBNK-UFZ-WANA243305070APH
RECORD_TITLE: 2-Morpholinothiobenzothiazole; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 11.201 min

MS$FOCUSED_ION: BASE_PEAK 309.113
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0464
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16895788
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$SPLASH: splash10-0udr-5090000000-262727323be1c4956da3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -3.81
  86.0601 C4H8NO+ 1 86.06 1.06
  87.0679 C4H9NO+ 1 87.0679 0.81
  118.0322 C4H8NOS+ 1 118.0321 1.02
  136.0217 C7H6NS+ 1 136.0215 1.48
  148.0215 C8H6NS+ 1 148.0215 -0.45
  165.9782 C7H4NS2+ 1 165.978 1.65
  166.9859 C7H5NS2+ 1 166.9858 0.93
  167.9939 C7H6NS2+ 1 167.9936 1.75
  182.0086 C8H8NS2+ 1 182.0093 -3.73
  220.0668 C11H12N2OS+ 1 220.0665 1.55
  253.0468 C11H13N2OS2+ 1 253.0464 1.5
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  56.0493 19732 27
  86.0601 386312 541
  87.0679 87124.8 122
  118.0322 6294.8 8
  136.0217 17489.7 24
  148.0215 1049.3 1
  165.9782 10411.4 14
  166.9859 3019.1 4
  167.9939 30791.5 43
  182.0086 1826 2
  220.0668 49374.9 69
  253.0468 713321 999
//