ACCESSION: MSBNK-Eawag-EA295511
RECORD_TITLE: Thiacloprid-amide; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-004i-0900000000-3e564856df08b8185929
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0338 C6H4N+ 1 90.0338 -0.28
  91.0416 C6H5N+ 1 91.0417 -0.34
  98.9996 C5H4Cl+ 1 98.9996 0.06
  101.0168 C3H5N2S+ 1 101.0168 0.04
  103.0324 C3H7N2S+ 1 103.0324 -0.44
  126.0105 C6H5ClN+ 2 126.0105 0.13
  127.0183 C6H6ClN+ 2 127.0183 -0.14
  129.0117 C4H5N2OS+ 2 129.0117 -0.23
  132.0556 C7H6N3+ 1 132.0556 -0.41
  133.0761 C8H9N2+ 1 133.076 0.49
  144.0211 C6H7ClNO+ 1 144.0211 -0.12
  165.0481 C8H9N2S+ 1 165.0481 0.21
  168.0323 C7H7ClN3+ 2 168.0323 0.05
  186.0139 C8H9ClNS+ 1 186.0139 -0.08
  192.059 C9H10N3S+ 1 192.059 0.24
  211.0093 C9H8ClN2S+ 1 211.0091 0.6
  228.0356 C9H11ClN3S+ 1 228.0357 -0.27
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  90.0338 108586.3 13
  91.0416 12012.5 1
  98.9996 41172.4 5
  101.0168 76654.2 9
  103.0324 34838.5 4
  126.0105 7867906.5 999
  127.0183 13828.9 1
  129.0117 27139.7 3
  132.0556 71608.6 9
  133.0761 10346.1 1
  144.0211 55449.1 7
  165.0481 30456.5 3
  168.0323 50185.7 6
  186.0139 35223.6 4
  192.059 59846 7
  211.0093 14728.9 1
  228.0356 201240.3 25
//