ACCESSION: MSBNK-Eawag-EA295404
RECORD_TITLE: Thiacloprid; 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 2954

CH$NAME: Thiacloprid
CH$NAME: (Z)-[3-[(6-Chloro-3-pyridinyl)methyl]-2-thiazolidinylidene]cyanamide
CH$NAME: Calypso
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₉ClN₄S
CH$EXACT_MASS: 252.0236
CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl
CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
CH$LINK: CAS 111988-49-9
CH$LINK: PUBCHEM CID:115224
CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21865404

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 5.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 253.0312
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0309
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$SPLASH: splash10-004i-0900000000-94801009422103df09aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0337 C6H4N+ 1 90.0338 -1.62
  99 C5H4Cl+ 1 98.9996 3.69
  126.0105 C6H5ClN+ 1 126.0105 -0.11
  144.0212 C2H4N6S+ 2 144.0213 -0.46
  151.0057 C7H4ClN2+ 1 151.0058 -0.61
  157.0504 C8H5N4+ 1 157.0509 -2.88
  186.0137 C8H9ClNS+ 1 186.0139 -0.72
  190.0439 C9H8N3S+ 1 190.0433 2.71
  194.0485 C9H9ClN3+ 1 194.048 2.83
  211.0094 C9H8ClN2S+ 1 211.0091 1.17
  217.0543 C10H9N4S+ 1 217.0542 0.31
  226.0202 C9H9ClN3S+ 1 226.02 0.92
  236.0041 C10H7ClN3S+ 1 236.0044 -1.11
  253.0307 C10H10ClN4S+ 1 253.0309 -0.8
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  90.0337 275900.5 4
  99 111627.3 1
  126.0105 64141314.9 999
  144.0212 158913.2 2
  151.0057 312712.7 4
  157.0504 77208 1
  186.0137 810633.5 12
  190.0439 90740.8 1
  194.0485 67750.2 1
  211.0094 238568.2 3
  217.0543 235797.8 3
  226.0202 324048.6 5
  236.0041 222256.5 3
  253.0307 3870676.7 60
//