MassBank Record: EA012209



 Propaquizafop; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA012209
RECORD_TITLE: Propaquizafop; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$SPLASH: splash10-0udj-2952000000-75bcf6c215544df27bab PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -1.17 70.0651 C4H8N+ 1 70.0651 -0.22 91.0542 C7H7+ 1 91.0542 -0.84 99.044 C5H7O2+ 1 99.0441 -0.87 100.0518 C5H8O2+ 1 100.0519 -1.01 100.0757 C5H10NO+ 1 100.0757 0 118.0863 C5H12NO2+ 1 118.0863 -0.04 119.0492 C8H7O+ 2 119.0491 0.83 144.1015 C7H14NO2+ 1 144.1019 -2.95 191.0704 C11H11O3+ 2 191.0703 0.52 192.0781 C11H12O3+ 2 192.0781 0.13 243.0317 C16H5NO2+ 2 243.0315 0.78 243.0684 C14H12ClN2+ 2 243.0684 0.28 271.063 C15H12ClN2O+ 2 271.0633 -0.87 283.0633 C16H12ClN2O+ 2 283.0633 0.08 299.0579 C19H9NO3+ 2 299.0577 0.59 327.0527 C20H9NO4+ 2 327.0526 0.16 371.0788 C22H13NO5+ 2 371.0788 -0.15 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 56.0494 83961.9 194 70.0651 56662.4 131 91.0542 4222.5 9 99.044 10076.7 23 100.0518 22494.9 52 100.0757 430940.6 999 118.0863 8111.1 18 119.0492 2794.3 6 144.1015 7142.6 16 191.0704 10802 25 192.0781 6771 15 243.0317 5244.6 12 243.0684 3291.9 7 271.063 18585.5 43 283.0633 4408.6 10 299.0579 273649 634 327.0527 68059.8 157 371.0788 70162.6 162 //