ACCESSION: MSBNK-Eawag-EQ01127304
RECORD_TITLE: Imidaclothiz; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0089-0900000000-57b93c7283e09bf995b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.12
  70.995 C3H3S+ 1 70.995 0.09
  99.0552 C4H7N2O+ 1 99.0553 -1.15
  121.0634 C6H7N3+ 1 121.0634 -0.77
  122.0712 C6H8N3+ 1 122.0713 -0.23
  123.0791 C6H9N3+ 1 123.0791 0.23
  127.0197 C4H5N3S+ 1 127.0199 -1.48
  131.9669 C4H3ClNS+ 2 131.9669 -0.02
  139.0324 C6H7N2S+ 1 139.0324 -0.25
  140.0272 C5H6N3S+ 1 140.0277 -3.59
  152.0151 C5H4N4S+ 1 152.0151 -0.4
  153.0226 C5H5N4S+ 1 153.0229 -2.28
  154.0433 C6H8N3S+ 1 154.0433 0.01
  155.051 C6H9N3S+ 1 155.0512 -1.17
  156.0321 C6H7ClN3+ 1 156.0323 -1.11
  179.0389 C7H7N4S+ 1 179.0386 1.66
  180.0465 C7H8N4S+ 1 180.0464 0.73
  181.0542 C7H9N4S+ 1 181.0542 -0.28
  215.0149 C7H8ClN4S+ 1 215.0153 -1.84
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  56.0495 522062.8 32
  70.995 144651.5 8
  99.0552 230761.6 14
  121.0634 585592 35
  122.0712 8554218 524
  123.0791 3028406 185
  127.0197 231049.2 14
  131.9669 4878777.5 299
  139.0324 1339224.8 82
  140.0272 223237.4 13
  152.0151 755857.4 46
  153.0226 274935.3 16
  154.0433 710375.8 43
  155.051 654864.8 40
  156.0321 105047.1 6
  179.0389 545638.7 33
  180.0465 1169699.2 71
  181.0542 16289811 999
  215.0149 188890.3 11
//