ACCESSION: MSBNK-Eawag-EQ01127356
RECORD_TITLE: Imidaclothiz; 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 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-286
AC$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 3.905 min

MS$FOCUSED_ION: BASE_PEAK 260.0014
MS$FOCUSED_ION: PRECURSOR_M/Z 260.0014
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$SPLASH: splash10-0a4i-9000000000-924d5f2e0bc265fd65f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.9804 C2HS- 1 56.9804 -1.16
  57.9757 CNS- 1 57.9757 -0.4
  67.0301 C3H3N2- 1 67.0302 -1.28
  85.9996 CN3O2- 1 85.9996 0.51
  117.9522 C3HClNS- 1 117.9524 -1.46
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  56.9804 44763.3 9
  57.9757 4524122 999
  67.0301 60475.8 13
  85.9996 163815.6 36
  117.9522 60400.8 13
//