ACCESSION: MSBNK-Eawag-EA295504
RECORD_TITLE: Thiacloprid-amide; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2955

CH$NAME: Thiacloprid-amide
CH$NAME: [3-(6-Chloro-3-pyridylmethyl)thiazolidin-2-ylidene]urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₁ClN₄OS
CH$EXACT_MASS: 270.0342
CH$SMILES: Clc1ncc(cc1)CN2C(=N/C(=O)N)/SCC2
CH$IUPAC: InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)/b14-10-
CH$LINK: CAS 676228-91-4
CH$LINK: PUBCHEM SID:57648931
CH$LINK: INCHIKEY LEZHOZPJYAQQNU-UVTDQMKNSA-N
CH$LINK: CHEMSPIDER 17340044
CH$LINK: COMPTOX DTXSID60583566

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 7500
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 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 271.0418
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0415
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-004i-0920000000-f924f7941b711d727ce4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0339 C6H4N+ 1 90.0338 0.27
  101.0169 C3H5N2S+ 1 101.0168 0.93
  103.0325 C3H7N2S+ 1 103.0324 0.62
  126.0106 C6H5ClN+ 2 126.0105 0.61
  128.0261 C6H7ClN+ 2 128.0262 -0.1
  129.0117 C4H5N2OS+ 2 129.0117 -0.39
  132.0556 C7H6N3+ 1 132.0556 -0.18
  143.0366 C6H8ClN2+ 2 143.0371 -3.09
  144.0214 C6H7ClNO+ 1 144.0211 2.51
  165.0484 C8H9N2S+ 1 165.0481 1.6
  168.0324 C7H7ClN3+ 2 168.0323 0.53
  186.014 C8H9ClNS+ 1 186.0139 0.84
  192.0592 C9H10N3S+ 1 192.059 0.86
  211.009 C9H8ClN2S+ 1 211.0091 -0.4
  228.036 C9H11ClN3S+ 1 228.0357 1.22
  254.0161 C10H9ClN3OS+ 1 254.0149 4.7
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  90.0339 53637.8 4
  101.0169 158086.1 13
  103.0325 95359.2 8
  126.0106 11365123.8 999
  128.0261 18461.8 1
  129.0117 61739 5
  132.0556 63033.2 5
  143.0366 14115.8 1
  144.0214 17811 1
  165.0484 36471.1 3
  168.0324 115350.3 10
  186.014 308149.9 27
  192.0592 347613.6 30
  211.009 46658 4
  228.036 3362504.3 295
  254.0161 580650.3 51
//