ACCESSION: MSBNK-UFZ-WANA098611C9CFPH
RECORD_TITLE: (Benzothiazol-2-ylthio)methyl thiocyanate; 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$NAME: (Benzothiazol-2-ylthio)methyl thiocyanate
CH$NAME: 2-(Thiocyanomethylthio)benzothiazole
CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₆N₂S₃
CH$EXACT_MASS: 237.969311192
CH$SMILES: N#CSCSC1=NC2=CC=CC=C2S1
CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2
CH$LINK: CAS 21564-17-0
CH$LINK: PUBCHEM CID:30692
CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28480
CH$LINK: COMPTOX DTXSID6032647

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250
AC$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 10.833 min

MS$FOCUSED_ION: BASE_PEAK 238.9774
MS$FOCUSED_ION: PRECURSOR_M/Z 238.9766
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2663225.5
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$SPLASH: splash10-004i-0900000000-1a4e4e3a6c0bac79fa36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.9904 C2H2NS+ 1 71.9902 2.21
  104.0498 C7H6N+ 1 104.0495 3.11
  116.0499 C8H6N+ 1 116.0495 3.76
  136.0221 C7H6NS+ 1 136.0215 3.85
  167.9943 C7H6NS2+ 1 167.9936 3.77
  179.9942 C8H6NS2+ 1 179.9936 3.42
  211.9664 C8H6NS3+ 1 211.9657 3.59
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  71.9904 16889.9 35
  104.0498 4727.1 9
  116.0499 2368.4 4
  136.0221 34549.8 72
  167.9943 2916.9 6
  179.9942 475703.9 999
  211.9664 5678.4 11
//