ACCESSION: MSBNK-Eawag-EQ01127302
RECORD_TITLE: Imidaclothiz; LC-ESI-QFT; MS2; CE: 30%; 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 11273

CH$NAME: Imidaclothiz
CH$NAME: N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₈ClN₅O₂S
CH$EXACT_MASS: 261.0087
CH$SMILES: C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(S2)Cl
CH$IUPAC: InChI=1S/C7H8ClN5O2S/c8-6-10-3-5(16-6)4-12-2-1-9-7(12)11-13(14)15/h3H,1-2,4H2,(H,9,11)
CH$LINK: CAS 105843-36-5
CH$LINK: PUBCHEM CID:184601
CH$LINK: INCHIKEY OWRSHPAYDYCHSJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 160503

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-288
AC$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 3.937 min

MS$FOCUSED_ION: BASE_PEAK 239.15
MS$FOCUSED_ION: PRECURSOR_M/Z 262.016
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$SPLASH: splash10-001i-0900000000-6bc8e55bf3020f26285b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.23
  99.0554 C4H7N2O+ 1 99.0553 1.39
  121.0639 C6H7N3+ 1 121.0634 3.39
  122.0715 C6H8N3+ 1 122.0713 1.71
  131.967 C4H3ClNS+ 2 131.9669 0.33
  155.0513 C6H9N3S+ 1 155.0512 0.7
  156.0324 C6H7ClN3+ 1 156.0323 0.55
  179.0388 C7H7N4S+ 1 179.0386 0.89
  180.0465 C7H8N4S+ 1 180.0464 0.47
  181.0542 C7H9N4S+ 1 181.0542 -0.03
  215.0147 C7H8ClN4S+ 1 215.0153 -2.55
  216.0225 C7H9ClN4S+ 1 216.0231 -2.59
  218.0157 C7H9ClN3OS+ 1 218.0149 3.29
  262.0165 C7H9ClN5O2S+ 1 262.016 1.81
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.0495 441247.8 16
  99.0554 235364.5 8
  121.0639 127651.4 4
  122.0715 318762.1 12
  131.967 2771803.8 105
  155.0513 768334.1 29
  156.0324 125665.8 4
  179.0388 236614 9
  180.0465 5536203 211
  181.0542 26132060 999
  215.0147 361892.9 13
  216.0225 629036.4 24
  218.0157 311623.2 11
  262.0165 827394.8 31
//