ACCESSION: MSBNK-Athens_Univ-AU208003
RECORD_TITLE: Thiacloprid-amide; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.05
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2080

CH$NAME: Thiacloprid-amide
CH$NAME: SCHEMBL2190770
CH$NAME: [3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₁ClN₄OS
CH$EXACT_MASS: 270.0342097
CH$SMILES: NC(=O)N=C1SCCN1CC1=CN=C(Cl)C=C1
CH$IUPAC: InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)
CH$LINK: CAS 676228-91-4
CH$LINK: PUBCHEM CID:86222983
CH$LINK: INCHIKEY LEZHOZPJYAQQNU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 34448786

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.7 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 271.0412
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0415
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-004i-0900000000-ccfa0083cdd01dde757b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0098 C6H5ClN+ 1 126.0105 -5.56
  127.0131 C5[13]CH5ClN+ 1 127.0135 -3.15
  128.0068 C6H5[37]ClN+ 1 128.0076 -6.25
  129.0105 C5[13]CH5[37]ClN+ 1 129.0106 -0.78
  132.0545 C7H6N3+ 2 132.0556 -8.57
  165.0468 C10H10Cl+ 2 165.0466 1.36
  168.0306 C10H4N2O+ 3 168.0318 -7.47
  186.0128 C8H9ClNS+ 2 186.0139 -5.9
  187.0169 C7[13]CH9ClNS+ 1 187.0167 1.07
  188.0094 C8H9[37]ClNS+ 1 188.0109 -7.98
  192.0583 C9H10N3S+ 1 192.059 -3.41
  228.0346 C9H11ClN3S+ 1 228.0357 -4.79
  229.0378 C8[13]CH11ClN3S+ 1 229.0382 -1.75
  230.0315 C9H11[37]ClN3S+ 1 230.0327 -5.22
  254.0147 C10H9ClN3OS+ 1 254.0149 -0.93
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  126.0098 242940 999
  127.0131 14176 58
  128.0068 51940 214
  129.0105 3928 16
  132.0545 3656 15
  165.0468 2040 8
  168.0306 3684 15
  186.0128 5368 22
  187.0169 736 3
  188.0094 1940 7
  192.0583 5568 22
  228.0346 20664 84
  229.0378 2348 9
  230.0315 6192 25
  254.0147 2344 9
//