MassBank Record: EA012203



 Propaquizafop; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA012203
RECORD_TITLE: Propaquizafop; LC-ESI-ITFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-0udj-3952000000-5a77e57ff79b87648686 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -1.17 70.0651 C4H8N+ 1 70.0651 -0.37 91.0543 C7H7+ 1 91.0542 0.48 99.0439 C5H7O2+ 1 99.0441 -1.37 100.0516 C5H8O2+ 1 100.0519 -2.91 100.0757 C5H10NO+ 1 100.0757 -0.1 118.0861 C5H12NO2+ 1 118.0863 -1.14 119.0496 C8H7O+ 2 119.0491 4.19 144.1015 C7H14NO2+ 1 144.1019 -2.53 191.07 C11H11O3+ 2 191.0703 -1.57 192.0772 C11H12O3+ 2 192.0781 -4.4 243.0322 C13H8ClN2O+ 2 243.032 0.84 271.0627 C18H9NO2+ 2 271.0628 -0.41 283.064 C16H12ClN2O+ 2 283.0633 2.52 299.0578 C19H9NO3+ 2 299.0577 0.29 327.0527 C20H9NO4+ 2 327.0526 0.28 371.0784 C22H13NO5+ 2 371.0788 -1.12 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 56.0494 100081.1 252 70.0651 57235 144 91.0543 5661.9 14 99.0439 11884.5 29 100.0516 26908.9 67 100.0757 396658.1 999 118.0861 5775.4 14 119.0496 3272.3 8 144.1015 4486.1 11 191.07 9681 24 192.0772 9460.9 23 243.0322 4936.1 12 271.0627 19581.6 49 283.064 4124.6 10 299.0578 246334.6 620 327.0527 75642.7 190 371.0784 74434.7 187 //