ACCESSION: MSBNK-Eawag-EA295512
RECORD_TITLE: Thiacloprid-amide; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-004i-1900000000-52ca0fd7ad3c73e15843
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 1 63.0229 -0.1
  72.9839 C3H2Cl+ 1 72.984 -0.33
  90.0338 C6H4N+ 1 90.0338 -0.17
  91.0416 C6H5N+ 1 91.0417 -0.34
  98.9996 C5H4Cl+ 1 98.9996 -0.04
  101.0168 C3H5N2S+ 1 101.0168 -0.45
  103.0323 C3H7N2S+ 1 103.0324 -1.03
  108.0443 C6H6NO+ 2 108.0444 -0.37
  126.0105 C6H5ClN+ 2 126.0105 0.05
  127.0183 C6H6ClN+ 2 127.0183 -0.14
  128.0262 C6H7ClN+ 2 128.0262 0.21
  129.0117 C4H5N2OS+ 2 129.0117 0
  132.0556 C7H6N3+ 1 132.0556 -0.33
  133.0762 C8H9N2+ 1 133.076 1.32
  144.0211 C6H7ClNO+ 1 144.0211 0.01
  165.0483 C8H9N2S+ 1 165.0481 1.12
  168.0324 C7H7ClN3+ 2 168.0323 0.47
  211.0094 C9H8ClN2S+ 1 211.0091 1.17
  228.0368 C9H11ClN3S+ 1 228.0357 4.94
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  63.0229 20750.8 3
  72.9839 21584.5 3
  90.0338 397658.9 66
  91.0416 53628.4 8
  98.9996 227199.1 37
  101.0168 38232.9 6
  103.0323 23654.5 3
  108.0443 20259.6 3
  126.0105 6014366.8 999
  127.0183 31729.9 5
  128.0262 6151.8 1
  129.0117 15533.2 2
  132.0556 43271.9 7
  133.0762 10144.9 1
  144.0211 134514.8 22
  165.0483 16782.3 2
  168.0324 17386.2 2
  211.0094 6225.7 1
  228.0368 16115 2
//