ACCESSION: MSBNK-Eawag-EQ01131908
RECORD_TITLE: Tricyclazole; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-066r-9600000000-5e27e8398a9bb9f3fb3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.9793 CHS+ 1 44.9793 -0.07
  51.0229 C4H3+ 1 51.0229 0.1
  65.0386 C5H5+ 1 65.0386 -0.28
  68.9794 C3HS+ 1 68.9793 0.31
  75.0229 C6H3+ 1 75.0229 -0.76
  76.0184 C5H2N+ 1 76.0182 2.75
  76.0309 C6H4+ 1 76.0308 1.31
  77.0386 C6H5+ 1 77.0386 0.65
  78.0463 C6H6+ 1 78.0464 -1.07
  92.0495 C6H6N+ 1 92.0495 -0.15
  102.0337 C7H4N+ 1 102.0338 -1.26
  103.042 C7H5N+ 1 103.0417 2.91
  104.0492 C7H6N+ 1 104.0495 -2.44
  105.0451 C6H5N2+ 1 105.0447 4.04
  108.0028 C6H4S+ 1 108.0028 -0.19
  109.0106 C6H5S+ 1 109.0106 -0.08
  121.0108 C7H5S+ 1 121.0106 1.5
  130.0401 C7H4N3+ 1 130.04 0.65
  136.0215 C7H6NS+ 1 136.0215 -0.62
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  44.9793 7540482.5 75
  51.0229 7973312 79
  65.0386 99598040 999
  68.9794 12878513 129
  75.0229 5447034 54
  76.0184 1265985 12
  76.0309 1678080.8 16
  77.0386 12002442 120
  78.0463 6731192 67
  92.0495 36298228 364
  102.0337 8203524 82
  103.042 6981029 70
  104.0492 10061728 100
  105.0451 2875388.2 28
  108.0028 3459535 34
  109.0106 68048464 682
  121.0108 7326345.5 73
  130.0401 6488103.5 65
  136.0215 21052842 211
//