ACCESSION: MSBNK-Eawag-EQ01142006
RECORD_TITLE: TCMTB (Busan); LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-000i-1900000000-7c0f981ae90c96fe0037
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.09
  65.0385 C5H5+ 1 65.0386 -0.68
  71.9902 C2H2NS+ 1 71.9902 -0.47
  77.0385 C6H5+ 1 77.0386 -0.39
  78.0464 C6H6+ 1 78.0464 0.54
  89.0385 C7H5+ 1 89.0386 -1.11
  91.0414 C6H5N+ 1 91.0417 -3.26
  104.0494 C7H6N+ 1 104.0495 -0.75
  105.0449 C6H5N2+ 1 105.0447 2.05
  109.0106 C6H5S+ 1 109.0106 -0.48
  116.0494 C8H6N+ 1 116.0495 -0.71
  121.0104 C7H5S+ 1 121.0106 -2.13
  122.0184 C7H6S+ 1 122.0185 -0.48
  123.0135 C6H5NS+ 1 123.0137 -2.11
  135.0138 C7H5NS+ 1 135.0137 0.39
  136.0214 C7H6NS+ 1 136.0215 -0.72
  148.0219 C8H6NS+ 1 148.0215 2.48
  152.9826 C7H5S2+ 1 152.9827 -1.01
  166.9856 C7H5NS2+ 1 166.9858 -1.41
  179.9936 C8H6NS2+ 1 179.9936 -0.01
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0386 1141699.8 8
  65.0385 936650.9 7
  71.9902 9324269 73
  77.0385 7796587.5 61
  78.0464 1120002.6 8
  89.0385 3001170.5 23
  91.0414 1565958.6 12
  104.0494 1489155.2 11
  105.0449 2807310.5 21
  109.0106 28778050 225
  116.0494 10782982 84
  121.0104 1427715 11
  122.0184 2263571.8 17
  123.0135 1938877.8 15
  135.0138 806636.5 6
  136.0214 127480264 999
  148.0219 1333322.1 10
  152.9826 1355982.9 10
  166.9856 9958553 78
  179.9936 6872655 53
//