ACCESSION: MSBNK-Eawag-EQ01131906
RECORD_TITLE: Tricyclazole; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-01p9-0900000000-104fc95ef9fc53848b35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.9792 CHS+ 1 44.9793 -2.61
  68.9795 C3HS+ 1 68.9793 2.08
  77.0385 C6H5+ 1 77.0386 -0.54
  92.0495 C6H6N+ 1 92.0495 -0.24
  103.0414 C7H5N+ 1 103.0417 -1.97
  109.0106 C6H5S+ 1 109.0106 -0.36
  119.06 C7H7N2+ 1 119.0604 -3.33
  130.0398 C7H4N3+ 1 130.04 -1.34
  136.0215 C7H6NS+ 1 136.0215 -0.29
  163.0324 C8H7N2S+ 1 163.0324 -0.43
  190.0433 C9H8N3S+ 1 190.0433 -0.43
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  44.9792 3133652 17
  68.9795 3044895.2 17
  77.0385 2184417.2 12
  92.0495 19444530 110
  103.0414 2117314 11
  109.0106 43005708 243
  119.06 6493928 36
  130.0398 1948348.4 11
  136.0215 176470000 999
  163.0324 126817080 717
  190.0433 35636300 201
//