MassBank Record: EA012206



 Propaquizafop; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA012206
RECORD_TITLE: Propaquizafop; 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 122

CH$NAME: Propaquizafop CH$NAME: 2-(propan-2-ylideneamino)oxyethyl 2-[4-(6-chloranylquinoxalin-2-yl)oxyphenoxy]propanoate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C22H22ClN3O5 CH$EXACT_MASS: 443.1242 CH$SMILES: CC(C(=O)OCCON=C(C)C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl CH$IUPAC: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 CH$LINK: CAS 111479-05-1 CH$LINK: PUBCHEM CID:86122 CH$LINK: INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 77697
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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$CHROMATOGRAPHY: RETENTION_TIME 15.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 466.114 MS$FOCUSED_ION: PRECURSOR_M/Z 444.1321 MS$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$SPLASH: splash10-0abc-9850000000-cfcfa417eb5da91d986a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -0.81 65.0387 C5H5+ 1 65.0386 1.13 70.0651 C4H8N+ 1 70.0651 0.06 91.0542 C7H7+ 1 91.0542 -0.07 99.044 C5H7O2+ 1 99.0441 -0.67 100.0519 C5H8O2+ 1 100.0519 -0.21 100.0757 C5H10NO+ 1 100.0757 0 119.0489 C8H7O+ 1 119.0491 -2.19 126.0109 C6H5ClN+ 1 126.0105 2.83 147.0439 C9H7O2+ 2 147.0441 -0.92 163.0058 C8H4ClN2+ 2 163.0058 0.42 164.0012 C7H3ClN3+ 2 164.001 1.09 165.0219 C8H6ClN2+ 1 165.0214 3.26 165.0572 C12H7N+ 1 165.0573 -0.85 179.0007 C8H4ClN2O+ 2 179.0007 0.02 181.0162 C8H6ClN2O+ 2 181.0163 -0.7 191.0601 C13H7N2+ 1 191.0604 -1.65 192.0682 C13H8N2+ 1 192.0682 0.16 193.0759 C13H9N2+ 1 193.076 -0.75 200.0249 C15H4O+ 2 200.0257 -4.03 207.092 C14H11N2+ 1 207.0917 1.38 208.0627 C13H8N2O+ 2 208.0631 -1.75 208.0998 C14H12N2+ 1 208.0995 1.3 215.0375 C12H8ClN2+ 2 215.0371 2.17 218.0837 C15H10N2+ 1 218.0838 -0.87 227.0373 C16H5NO+ 2 227.0366 3.1 228.0449 C13H9ClN2+ 2 228.0449 0.19 229.0518 C16H7NO+ 2 229.0522 -1.94 243.0319 C13H8ClN2O+ 2 243.032 -0.32 243.068 C17H9NO+ 2 243.0679 0.68 253.052 C18H7NO+ 2 253.0522 -1.05 255.0318 C14H8ClN2O+ 2 255.032 -0.65 257.0472 C17H7NO2+ 2 257.0471 0.31 285.0421 C18H7NO3+ 2 285.042 0.3 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 56.0494 102112.2 712 65.0387 8163.8 56 70.0651 143200.5 999 91.0542 54607.4 380 99.044 31601.1 220 100.0519 39961.6 278 100.0757 49141.3 342 119.0489 6742.2 47 126.0109 3163.9 22 147.0439 5177.7 36 163.0058 87720.3 611 164.0012 15371 107 165.0219 4034 28 165.0572 4778.1 33 179.0007 3392.3 23 181.0162 26724.1 186 191.0601 2797.6 19 192.0682 72335.1 504 193.0759 7494.6 52 200.0249 2844.3 19 207.092 6409.4 44 208.0627 4751.6 33 208.0998 5355.3 37 215.0375 14085.9 98 218.0837 4586.2 31 227.0373 11932.4 83 228.0449 12735.6 88 229.0518 7697.9 53 243.0319 5390.8 37 243.068 9989.1 69 253.052 5435.1 37 255.0318 85505.5 596 257.0472 30500.4 212 285.0421 17786.2 124 //