ACCESSION: MSBNK-Eawag-EA295607
RECORD_TITLE: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE: 90%; 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 2956

CH$NAME: Imidacloprid-urea
CH$NAME: 1-[(6-Chloropyridin-3-yl)methyl]imidazolidin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₀ClN₃O
CH$EXACT_MASS: 211.0512
CH$SMILES: Clc2ncc(CN1CCNC1=O)cc2
CH$IUPAC: InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)
CH$LINK: CAS 120868-66-8
CH$LINK: INCHIKEY ADWTYURAFSWNSU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10248201
CH$LINK: COMPTOX DTXSID1037563

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 212.0588
MS$FOCUSED_ION: PRECURSOR_M/Z 212.0585
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$SPLASH: splash10-004i-4900000000-67db10cf3613a50ba496
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.08
  63.023 C5H3+ 1 63.0229 0.69
  65.0386 C5H5+ 1 65.0386 0.67
  67.0542 C5H7+ 1 67.0542 -0.7
  70.0288 C3H4NO+ 1 70.0287 1.28
  71.0605 C3H7N2+ 1 71.0604 1.06
  72.9837 C3H2Cl+ 1 72.984 -3.48
  78.0339 C5H4N+ 1 78.0338 0.57
  79.0543 C6H7+ 1 79.0542 0.55
  80.0495 C5H6N+ 1 80.0495 0.8
  85.0397 C3H5N2O+ 2 85.0396 0.95
  90.0339 C6H4N+ 1 90.0338 0.72
  91.0416 C6H5N+ 1 91.0417 -0.23
  92.0496 C6H6N+ 1 92.0495 1.13
  93.0574 C6H7N+ 1 93.0573 0.85
  96.0445 C5H6NO+ 2 96.0444 1.14
  98.9997 C5H4Cl+ 1 98.9996 0.87
  99.0554 C4H7N2O+ 2 99.0553 0.71
  101.0153 C5H6Cl+ 1 101.0153 0.16
  104.0494 C7H6N+ 1 104.0495 -0.34
  105.045 C6H5N2+ 1 105.0447 2.34
  106.0652 C7H8N+ 1 106.0651 0.7
  107.0604 C6H7N2+ 1 107.0604 0.61
  109.0524 C6H7NO+ 2 109.0522 2.06
  110.0601 C6H8NO+ 2 110.06 1
  114.0106 C5H5ClN+ 1 114.0105 0.85
  116.0499 C8H6N+ 1 116.0495 3.31
  118.0525 C7H6N2+ 1 118.0525 -0.67
  120.0684 C7H8N2+ 1 120.0682 1.5
  121.0762 C7H9N2+ 1 121.076 1.12
  123.0554 C6H7N2O+ 2 123.0553 0.49
  126.0106 C6H5ClN+ 2 126.0105 0.45
  127.0185 C6H6ClN+ 1 127.0183 1.19
  128.0262 C6H7ClN+ 2 128.0262 0.52
  131.0605 C8H7N2+ 1 131.0604 0.57
  132.0685 C8H8N2+ 1 132.0682 2.5
  133.0761 C8H9N2+ 1 133.076 0.79
  140.0268 C7H7ClN+ 1 140.0262 4.48
  141.0215 C6H6ClN2+ 2 141.0214 0.69
  142.0054 C6H5ClNO+ 1 142.0054 0.16
  142.0293 C6H7ClN2+ 2 142.0292 0.37
  144.0212 C6H7ClNO+ 1 144.0211 0.64
  151.0063 C7H4ClN2+ 1 151.0058 3.69
  153.0214 C7H6ClN2+ 1 153.0214 0.18
  154.0295 C7H7ClN2+ 1 154.0292 1.71
  167.0371 C8H8ClN2+ 1 167.0371 0.52
  169.0161 C7H6ClN2O+ 1 169.0163 -1.4
  169.0528 C8H10ClN2+ 1 169.0527 0.64
  176.082 C9H10N3O+ 1 176.0818 0.69
  194.0484 C9H9ClN3+ 1 194.048 2.11
  195.0319 C9H8ClN2O+ 1 195.032 -0.09
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  56.0495 818676.8 47
  63.023 158147 9
  65.0386 1356316.9 79
  67.0542 73983.2 4
  70.0288 785990.9 45
  71.0605 220597.9 12
  72.9837 123640.3 7
  78.0339 423538.5 24
  79.0543 217966.5 12
  80.0495 287605.9 16
  85.0397 217226.6 12
  90.0339 2126279.7 124
  91.0416 548478.7 31
  92.0496 3439498.2 200
  93.0574 2716588.9 158
  96.0445 1406627.5 82
  98.9997 1530560.9 89
  99.0554 6740069.8 393
  101.0153 158580.7 9
  104.0494 70393 4
  105.045 115450 6
  106.0652 530739.4 30
  107.0604 743986.9 43
  109.0524 369311.1 21
  110.0601 883157.7 51
  114.0106 4201117.1 245
  116.0499 64704.8 3
  118.0525 181004.3 10
  120.0684 253276 14
  121.0762 122254.2 7
  123.0554 365108.6 21
  126.0106 14537844.2 848
  127.0185 3669202.4 214
  128.0262 17123842.9 999
  131.0605 186958.5 10
  132.0685 229325.1 13
  133.0761 681778.1 39
  140.0268 61386.1 3
  141.0215 543636.3 31
  142.0054 296847.6 17
  142.0293 200213.2 11
  144.0212 818210.2 47
  151.0063 126699.1 7
  153.0214 63798.1 3
  154.0295 100765.2 5
  167.0371 51127.1 2
  169.0161 147896 8
  169.0528 101538.6 5
  176.082 209076.8 12
  194.0484 259127.8 15
  195.0319 82694.2 4
//