ACCESSION: MSBNK-Eawag-EQ01142008
RECORD_TITLE: TCMTB (Busan); LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-066r-9400000000-80ad82d8c1d292745172
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 2.31
  51.0229 C4H3+ 1 51.0229 -0.69
  53.0386 C4H5+ 1 53.0386 0.13
  63.0228 C5H3+ 1 63.0229 -1.28
  63.9436 S2+ 1 63.9436 -0.29
  64.0308 C5H4+ 1 64.0308 0.43
  65.0385 C5H5+ 1 65.0386 -0.79
  68.9793 C3HS+ 1 68.9793 -0.16
  71.9902 C2H2NS+ 1 71.9902 -0.26
  77.0385 C6H5+ 1 77.0386 -0.49
  78.0465 C6H6+ 1 78.0464 1.13
  89.0386 C7H5+ 1 89.0386 -0.17
  90.0338 C6H4N+ 1 90.0338 -0.78
  91.0417 C6H5N+ 1 91.0417 0.01
  94.9951 C5H3S+ 1 94.995 0.99
  96.0028 C5H4S+ 1 96.0028 0.04
  103.0418 C7H5N+ 1 103.0417 1.59
  105.0446 C6H5N2+ 1 105.0447 -1
  108.0028 C6H4S+ 1 108.0028 -0.55
  109.0106 C6H5S+ 1 109.0106 -0.62
  116.0497 C8H6N+ 1 116.0495 1.52
  121.0107 C7H5S+ 1 121.0106 0.71
  123.0138 C6H5NS+ 1 123.0137 0.92
  136.0217 C7H6NS+ 1 136.0215 1.07
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  50.0152 965048.4 25
  51.0229 12253646 324
  53.0386 1784160 47
  63.0228 3581080.2 94
  63.9436 987618.6 26
  64.0308 1052651.9 27
  65.0385 37739720 999
  68.9793 6947713 183
  71.9902 4346212.5 115
  77.0385 14760664 390
  78.0465 2017111.9 53
  89.0386 6391173.5 169
  90.0338 1431113 37
  91.0417 1335265.8 35
  94.9951 953396.2 25
  96.0028 3332864.8 88
  103.0418 921540.4 24
  105.0446 3875990.2 102
  108.0028 3709895.2 98
  109.0106 29174952 772
  116.0497 770227.6 20
  121.0107 3272688 86
  123.0138 1790996.8 47
  136.0217 5546389.5 146
//