ACCESSION: MSBNK-Eawag-EQ01142009
RECORD_TITLE: TCMTB (Busan); LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-014i-9100000000-6ec961e498fa98c9269f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.35
  51.0229 C4H3+ 1 51.0229 -0.54
  53.0386 C4H5+ 1 53.0386 -0.23
  63.0229 C5H3+ 1 63.0229 -0.73
  63.9435 S2+ 1 63.9436 -1.61
  64.0309 C5H4+ 1 64.0308 1.62
  65.0386 C5H5+ 1 65.0386 -0.21
  68.9793 C3HS+ 1 68.9793 -0.49
  71.9903 C2H2NS+ 1 71.9902 0.06
  75.0231 C6H3+ 1 75.0229 2.91
  77.0386 C6H5+ 1 77.0386 -0.09
  78.0466 C6H6+ 1 78.0464 2.3
  81.9873 C4H2S+ 1 81.9872 1.12
  89.0384 C7H5+ 1 89.0386 -1.71
  90.0338 C6H4N+ 1 90.0338 0.24
  91.0419 C6H5N+ 1 91.0417 2.61
  94.995 C5H3S+ 1 94.995 -0.46
  96.0026 C5H4S+ 1 96.0028 -2.11
  105.0449 C6H5N2+ 1 105.0447 2.05
  108.0029 C6H4S+ 1 108.0028 0.87
  109.0106 C6H5S+ 1 109.0106 -0.69
  121.011 C7H5S+ 1 121.0106 2.91
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  50.015 3712854.2 97
  51.0229 19539860 511
  53.0386 763215.3 19
  63.0229 6813097.5 178
  63.9435 999974.9 26
  64.0309 1482405.4 38
  65.0386 38140788 999
  68.9793 14658442 383
  71.9903 3282073.5 85
  75.0231 504978.7 13
  77.0386 5989381 156
  78.0466 1058089.1 27
  81.9873 2223130.5 58
  89.0384 2679724.2 70
  90.0338 836291.8 21
  91.0419 580912.4 15
  94.995 1855845.6 48
  96.0026 2469789 64
  105.0449 2182908 57
  108.0029 3799832.8 99
  109.0106 10338808 270
  121.011 1449436 37
//