ACCESSION: MSBNK-Eawag-EQ01131909
RECORD_TITLE: Tricyclazole; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-014i-9200000000-3828e8b3d1d0f28e8314
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.9793 CHS+ 1 44.9793 -0.32
  51.0229 C4H3+ 1 51.0229 0.1
  65.0386 C5H5+ 1 65.0386 -0.39
  68.9793 C3HS+ 1 68.9793 -0.35
  75.0232 C6H3+ 1 75.0229 3.11
  76.0185 C5H2N+ 1 76.0182 3.76
  76.0308 C6H4+ 1 76.0308 1.11
  77.0384 C6H5+ 1 77.0386 -2.62
  78.0339 C5H4N+ 1 78.0338 0.53
  78.0464 C6H6+ 1 78.0464 -0.49
  92.0494 C6H6N+ 1 92.0495 -1.31
  102.034 C7H4N+ 1 102.0338 1.43
  103.0418 C7H5N+ 1 103.0417 1.43
  104.0493 C7H6N+ 1 104.0495 -2.07
  105.0448 C6H5N2+ 1 105.0447 0.26
  108.003 C6H4S+ 1 108.0028 1.79
  109.0106 C6H5S+ 1 109.0106 -0.71
  121.0104 C7H5S+ 1 121.0106 -2.28
  130.04 C7H4N3+ 1 130.04 0.53
  136.022 C7H6NS+ 1 136.0215 3.08
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  44.9793 8293221.5 84
  51.0229 15510573 158
  65.0386 97961464 999
  68.9793 17320654 176
  75.0232 5490603.5 55
  76.0185 1587116.2 16
  76.0308 3233820.5 32
  77.0384 8360740 85
  78.0339 1480791.1 15
  78.0464 5991211.5 61
  92.0494 13587359 138
  102.034 3112310.5 31
  103.0418 4759787.5 48
  104.0493 6595711.5 67
  105.0448 3849407.2 39
  108.003 3066889.8 31
  109.0106 21994798 224
  121.0104 7521973 76
  130.04 2280188 23
  136.022 1634227.2 16
//