ACCESSION: MSBNK-Eawag-EA295505
RECORD_TITLE: Thiacloprid-amide; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-004i-0900000000-956a7c67bf1eb353bd53
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0339 C6H4N+ 1 90.0338 1.16
  91.042 C6H5N+ 1 91.0417 3.51
  98.9997 C5H4Cl+ 1 98.9996 0.66
  101.0169 C3H5N2S+ 1 101.0168 0.54
  103.0325 C3H7N2S+ 1 103.0324 0.24
  126.0106 C6H5ClN+ 2 126.0105 0.53
  129.0118 C4H5N2OS+ 2 129.0117 0.54
  132.0557 C7H6N3+ 1 132.0556 0.73
  133.076 C8H9N2+ 1 133.076 -0.49
  144.0213 C6H7ClNO+ 1 144.0211 1.61
  165.0482 C8H9N2S+ 1 165.0481 0.63
  168.0324 C7H7ClN3+ 2 168.0323 0.83
  186.0141 C8H9ClNS+ 1 186.0139 1.16
  192.0591 C9H10N3S+ 1 192.059 0.39
  211.009 C9H8ClN2S+ 1 211.0091 -0.58
  228.0365 C9H11ClN3S+ 1 228.0357 3.45
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  90.0339 202599.6 15
  91.042 21004.9 1
  98.9997 71320.5 5
  101.0169 134484.9 10
  103.0325 71960.3 5
  126.0106 13078331.5 999
  129.0118 59385.8 4
  132.0557 119686.4 9
  133.076 19882 1
  144.0213 101613.2 7
  165.0482 50220.4 3
  168.0324 87417.1 6
  186.0141 61999.9 4
  192.0591 113548.8 8
  211.009 26290.4 2
  228.0365 374468.1 28
//