ACCESSION: MSBNK-Eawag-EA295406
RECORD_TITLE: Thiacloprid; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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$SPLASH: splash10-004i-1900000000-ea333001a8573c947555
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 1 63.0229 -0.1
  65.0384 C5H5+ 1 65.0386 -2.25
  72.9839 C3H2Cl+ 1 72.984 -0.33
  81.0334 C5H5O+ 1 81.0335 -1.37
  90.0338 C6H4N+ 1 90.0338 0.16
  91.0417 C6H5N+ 1 91.0417 1.09
  98.9996 C5H4Cl+ 1 98.9996 0.16
  108.0445 C3H9ClN2+ 1 108.0449 -3.59
  126.0105 C6H5ClN+ 1 126.0105 0.29
  144.0211 C6H7ClNO+ 2 144.0211 0.01
  151.0055 C7H4ClN2+ 1 151.0058 -1.34
  226.0191 C9H9ClN3S+ 1 226.02 -3.86
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  63.0229 307015.2 6
  65.0384 57453.4 1
  72.9839 362265.6 7
  81.0334 112574.9 2
  90.0338 5503410.2 111
  91.0417 759358.3 15
  98.9996 3718730 75
  108.0445 290051.2 5
  126.0105 49365011.9 999
  144.0211 1653053.1 33
  151.0055 122548.1 2
  226.0191 53320.2 1
//