ACCESSION: MSBNK-Eawag-EQ01142005
RECORD_TITLE: TCMTB (Busan); LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-000i-0900000000-27b44f2d1d4a2e0b9d0b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.9902 C2H2NS+ 1 71.9902 -0.36
  77.0386 C6H5+ 1 77.0386 0.5
  104.0494 C7H6N+ 1 104.0495 -0.39
  105.0446 C6H5N2+ 1 105.0447 -0.78
  109.0106 C6H5S+ 1 109.0106 -0.83
  116.0494 C8H6N+ 1 116.0495 -0.64
  122.0183 C7H6S+ 1 122.0185 -1.79
  136.0215 C7H6NS+ 1 136.0215 -0.39
  148.0214 C8H6NS+ 1 148.0215 -0.72
  152.9828 C7H5S2+ 1 152.9827 0.49
  166.9856 C7H5NS2+ 1 166.9858 -0.96
  167.9936 C7H6NS2+ 1 167.9936 0.06
  179.9936 C8H6NS2+ 1 179.9936 -0.18
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  71.9902 8670757 50
  77.0386 2788549.5 16
  104.0494 3512249.5 20
  105.0446 1392733.8 8
  109.0106 9298930 53
  116.0494 13763676 79
  122.0183 3161492.8 18
  136.0215 172082192 999
  148.0214 1313780.9 7
  152.9828 2498684.2 14
  166.9856 10868447 63
  167.9936 1661598 9
  179.9936 34970044 203
//