ACCESSION: MSBNK-UFZ-WANA098625AF82PH
RECORD_TITLE: (Benzothiazol-2-ylthio)methyl thiocyanate; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 10.851 min

MS$FOCUSED_ION: BASE_PEAK 116.9863
MS$FOCUSED_ION: PRECURSOR_M/Z 238.9766
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1979782.5
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$SPLASH: splash10-000i-0900000000-fffbbff4b7bb936cd9fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.9904 C2H2NS+ 1 71.9902 2.2
  105.045 C6H5N2+ 1 105.0447 2.52
  109.011 C6H5S+ 1 109.0106 3.47
  116.0498 C8H6N+ 1 116.0495 2.65
  122.019 C7H6S+ 1 122.0185 4.11
  136.022 C7H6NS+ 1 136.0215 3.43
  152.9829 C7H5S2+ 1 152.9827 1.14
  166.9864 C7H5NS2+ 1 166.9858 3.42
  179.994 C8H6NS2+ 1 179.9936 2.26
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  71.9904 12502 145
  105.045 3357.5 38
  109.011 15894.3 184
  116.0498 7851.7 91
  122.019 2292.5 26
  136.022 86017.5 999
  152.9829 1072.7 12
  166.9864 10544.8 122
  179.994 4467.7 51
//