ACCESSION: MSBNK-UFZ-WANA243313D9F1PH
RECORD_TITLE: 2-Morpholinothiobenzothiazole; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-000i-9100000000-8182c4eb23c7bec0bd35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.32
  57.0571 C3H7N+ 1 57.0573 -4.14
  58.0649 C3H8N+ 1 58.0651 -3.76
  72.0444 C3H6NO+ 1 72.0444 -0.41
  86.0601 C4H8NO+ 1 86.06 0.2
  87.0678 C4H9NO+ 1 87.0679 -0.85
  118.0321 C4H8NOS+ 1 118.0321 -0.23
  136.0216 C7H6NS+ 1 136.0215 0.26
  148.0216 C8H6NS+ 1 148.0215 0.39
  162.0369 C9H8NS+ 1 162.0372 -2
  163.0326 C8H7N2S+ 1 163.0324 1.21
  163.0451 C9H9NS+ 1 163.045 0.25
  165.978 C7H4NS2+ 1 165.978 0.33
  166.9858 C7H5NS2+ 1 166.9858 -0.04
  167.9936 C7H6NS2+ 1 167.9936 0.05
  176.0399 C9H8N2S+ 1 176.0403 -2.06
  182.0086 C8H8NS2+ 1 182.0093 -3.56
  190.0562 C10H10N2S+ 1 190.0559 1.59
  205.0434 C10H9N2OS+ 1 205.043 1.82
  219.0585 C11H11N2OS+ 1 219.0587 -0.52
  220.0665 C11H12N2OS+ 1 220.0665 0.26
  253.0465 C11H13N2OS2+ 1 253.0464 0.64
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  56.0492 652828.7 184
  57.0571 324318.3 91
  58.0649 68207.4 19
  72.0444 5829.7 1
  86.0601 3528078.5 999
  87.0678 1639272 464
  118.0321 34054.4 9
  136.0216 128975 36
  148.0216 17561.5 4
  162.0369 7925.3 2
  163.0326 19310.4 5
  163.0451 14813.5 4
  165.978 386437.3 109
  166.9858 79634.8 22
  167.9936 282805.7 80
  176.0399 10374.8 2
  182.0086 7388.1 2
  190.0562 6167.4 1
  205.0434 8197.7 2
  219.0585 5735.5 1
  220.0665 138121.1 39
  253.0465 285962.1 80
//