ACCESSION: MSBNK-Eawag-EQ01127303
RECORD_TITLE: Imidaclothiz; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-001i-0900000000-62c872c6e5b357c0ade5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.57
  99.0553 C4H7N2O+ 1 99.0553 0.31
  121.0633 C6H7N3+ 1 121.0634 -1.4
  122.0712 C6H8N3+ 1 122.0713 -0.36
  123.0792 C6H9N3+ 1 123.0791 1.1
  131.9669 C4H3ClNS+ 2 131.9669 -0.14
  139.0327 C6H7N2S+ 1 139.0324 1.83
  152.0146 C5H4N4S+ 1 152.0151 -3.31
  154.0437 C6H8N3S+ 1 154.0433 1.99
  155.0511 C6H9N3S+ 1 155.0512 -0.38
  156.0325 C6H7ClN3+ 1 156.0323 1.43
  179.038 C7H7N4S+ 1 179.0386 -3.11
  180.0465 C7H8N4S+ 1 180.0464 0.22
  181.0542 C7H9N4S+ 1 181.0542 -0.2
  215.0157 C7H8ClN4S+ 1 215.0153 2.14
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  56.0494 729359.4 27
  99.0553 224712.7 8
  121.0633 580798.6 21
  122.0712 3192272.5 118
  123.0792 398182.6 14
  131.9669 4386979 162
  139.0327 670507.2 24
  152.0146 252496 9
  154.0437 250363.9 9
  155.0511 1092275.6 40
  156.0325 268445.2 9
  179.038 436359.1 16
  180.0465 3355646.8 124
  181.0542 26958346 999
  215.0157 391959.8 14
//