ACCESSION: MSBNK-Eawag-EQ01131907
RECORD_TITLE: Tricyclazole; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11319

CH$NAME: Tricyclazole
CH$NAME: 8-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₇N₃S
CH$EXACT_MASS: 189.0361
CH$SMILES: CC1=C2C(=CC=C1)SC3=NN=CN23
CH$IUPAC: InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3
CH$LINK: CAS 41814-78-2
CH$LINK: CHEBI 81783
CH$LINK: KEGG C18492
CH$LINK: PUBCHEM CID:39040
CH$LINK: INCHIKEY DQJCHOQLCLEDLL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 35726

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-215
AC$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 4.550 min

MS$FOCUSED_ION: BASE_PEAK 190.0431
MS$FOCUSED_ION: PRECURSOR_M/Z 190.0433
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$SPLASH: splash10-0a4r-3900000000-d9d13341850959965bda
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.9794 CHS+ 1 44.9793 0.36
  51.0229 C4H3+ 1 51.0229 -0.87
  65.0386 C5H5+ 1 65.0386 -0.04
  68.9794 C3HS+ 1 68.9793 0.09
  77.0385 C6H5+ 1 77.0386 -1.23
  78.0465 C6H6+ 1 78.0464 0.68
  92.0495 C6H6N+ 1 92.0495 -0.15
  102.0338 C7H4N+ 1 102.0338 -0.37
  103.0416 C7H5N+ 1 103.0417 -0.2
  105.0449 C6H5N2+ 1 105.0447 1.72
  109.0107 C6H5S+ 1 109.0106 0.06
  119.0605 C7H7N2+ 1 119.0604 1.29
  121.0106 C7H5S+ 1 121.0106 -0.33
  136.0216 C7H6NS+ 1 136.0215 0.16
  137.017 C6H5N2S+ 1 137.0168 1.85
  163.0325 C8H7N2S+ 1 163.0324 0.04
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  44.9794 6459461.5 64
  51.0229 1473573.2 14
  65.0386 30977562 308
  68.9794 10826728 107
  77.0385 6982872.5 69
  78.0465 3612450.8 36
  92.0495 45538328 453
  102.0338 5242911 52
  103.0416 6996186.5 69
  105.0449 1496704 14
  109.0107 100227312 999
  119.0605 4473083.5 44
  121.0106 5131677 51
  136.0216 95335312 950
  137.017 2957587.2 29
  163.0325 19020886 189
//