ACCESSION: MSBNK-Eawag-EA295506
RECORD_TITLE: Thiacloprid-amide; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-004i-1900000000-b3acb76043c61fc1192b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.023 C5H3+ 1 63.0229 1.17
  72.984 C3H2Cl+ 1 72.984 0.9
  81.0337 C5H5O+ 2 81.0335 3.19
  90.0339 C6H4N+ 1 90.0338 0.27
  91.0417 C6H5N+ 1 91.0417 0.21
  98.9997 C5H4Cl+ 1 98.9996 0.46
  101.0168 C3H5N2S+ 1 101.0168 0.44
  103.0325 C3H7N2S+ 1 103.0324 0.33
  108.0445 C6H6NO+ 2 108.0444 1.29
  126.0105 C6H5ClN+ 2 126.0105 0.37
  127.0185 C6H6ClN+ 1 127.0183 1.67
  129.0117 C4H5N2OS+ 2 129.0117 -0.31
  132.0557 C7H6N3+ 1 132.0556 0.35
  133.076 C8H9N2+ 1 133.076 -0.11
  144.0211 C6H7ClNO+ 1 144.0211 0.5
  165.0476 C8H9N2S+ 1 165.0481 -3.19
  168.0327 C7H7ClN3+ 1 168.0323 2.55
  192.0596 C9H10N3S+ 1 192.059 3.2
  228.0417 C6H8N6O2S+ 2 228.0424 -3.05
  254.0254 C9H9ClN5S+ 1 254.0262 -3.23
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  63.023 43289.5 3
  72.984 41934.5 3
  81.0337 16531.8 1
  90.0339 788850.3 71
  91.0417 115502.2 10
  98.9997 515551.4 46
  101.0168 85899.4 7
  103.0325 41510.4 3
  108.0445 42905.4 3
  126.0105 11068851.1 999
  127.0185 71607.4 6
  129.0117 29780.3 2
  132.0557 90364.9 8
  133.076 11449.8 1
  144.0211 277119.9 25
  165.0476 31402.9 2
  168.0327 38694 3
  192.0596 15907.2 1
  228.0417 94820.6 8
  254.0254 83614.2 7
//