ACCESSION: MSBNK-Eawag-EQ01142003
RECORD_TITLE: TCMTB (Busan); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+
DATE: 2023.08.10
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11420

CH$NAME: TCMTB (Busan)
CH$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: 237.9693
CH$SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N
CH$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

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.597 min

MS$FOCUSED_ION: BASE_PEAK 238.9763
MS$FOCUSED_ION: PRECURSOR_M/Z 238.9766
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-004i-0900000000-1258df24c5476e5507b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.9903 C2H2NS+ 1 71.9902 0.59
  104.0494 C7H6N+ 1 104.0495 -0.32
  116.0495 C8H6N+ 1 116.0495 0.47
  136.0214 C7H6NS+ 1 136.0215 -0.83
  152.9825 C7H5S2+ 1 152.9827 -1.51
  166.9851 C7H5NS2+ 1 166.9858 -3.97
  167.9938 C7H6NS2+ 1 167.9936 1.15
  179.9934 C8H6NS2+ 1 179.9936 -1.03
  211.9655 C8H6NS3+ 1 211.9657 -0.88
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  71.9903 5959110.5 19
  104.0494 5978400 19
  116.0495 2673929 8
  136.0214 59297844 193
  152.9825 1256761.9 4
  166.9851 3387385.8 11
  167.9938 1730932.4 5
  179.9934 306389184 999
  211.9655 2271264 7
//