ACCESSION: MSBNK-Eawag-EQ01142007
RECORD_TITLE: TCMTB (Busan); LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0a4r-5900000000-1d494384b9a44f098b8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.46
  53.0386 C4H5+ 1 53.0386 0.42
  63.0229 C5H3+ 1 63.0229 -0.49
  63.9436 S2+ 1 63.9436 0.78
  65.0385 C5H5+ 1 65.0386 -0.44
  68.9795 C3HS+ 1 68.9793 2.17
  71.9902 C2H2NS+ 1 71.9902 -0.26
  77.0385 C6H5+ 1 77.0386 -0.39
  89.0386 C7H5+ 1 89.0386 0
  91.0416 C6H5N+ 1 91.0417 -0.15
  96.0029 C5H4S+ 1 96.0028 1.23
  103.0418 C7H5N+ 1 103.0417 1.44
  105.0449 C6H5N2+ 1 105.0447 1.32
  108.0029 C6H4S+ 1 108.0028 0.65
  109.0106 C6H5S+ 1 109.0106 -0.2
  116.0494 C8H6N+ 1 116.0495 -0.91
  121.0104 C7H5S+ 1 121.0106 -2.26
  123.0137 C6H5NS+ 1 123.0137 -0.56
  135.0141 C7H5NS+ 1 135.0137 3.1
  136.0215 C7H6NS+ 1 136.0215 -0.27
  166.9861 C7H5NS2+ 1 166.9858 1.69
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  51.0229 4068939.5 87
  53.0386 2093686.1 45
  63.0229 804075.1 17
  63.9436 1116948.9 24
  65.0385 16114125 348
  68.9795 1437000.9 31
  71.9902 7152362 154
  77.0385 16622932 359
  89.0386 7428476.5 160
  91.0416 2844607.2 61
  96.0029 2261813.2 48
  103.0418 1114898.8 24
  105.0449 6011929.5 129
  108.0029 1865151 40
  109.0106 46243304 999
  116.0494 4290456 92
  121.0104 3679638 79
  123.0137 3953248.2 85
  135.0141 1713944.4 37
  136.0215 33753800 729
  166.9861 2306657 49
//