MassBank Record: EA012210



 Propaquizafop; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA012210
RECORD_TITLE: Propaquizafop; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0uk9-6980000000-b92b6639afd91b7c9c25 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -1.35 70.0651 C4H8N+ 1 70.0651 -0.37 91.0542 C7H7+ 1 91.0542 -0.62 99.044 C5H7O2+ 1 99.0441 -0.67 100.0518 C5H8O2+ 1 100.0519 -0.61 100.0757 C5H10NO+ 1 100.0757 -0.3 118.0863 C5H12NO2+ 1 118.0863 0.13 119.049 C8H7O+ 1 119.0491 -1.52 120.057 C8H8O+ 2 120.057 0.61 133.0643 C9H9O+ 1 133.0648 -3.99 147.0441 C9H7O2+ 2 147.0441 0.23 163.0055 C8H4ClN2+ 2 163.0058 -1.36 181.0162 C8H6ClN2O+ 2 181.0163 -0.48 191.07 C11H11O3+ 2 191.0703 -1.57 192.0779 C11H12O3+ 2 192.0781 -0.81 207.0916 C14H11N2+ 1 207.0917 -0.41 208.1002 C14H12N2+ 1 208.0995 3.6 235.0866 C15H11N2O+ 2 235.0866 0.22 236.0941 C15H12N2O+ 2 236.0944 -1.2 243.0318 C13H8ClN2O+ 2 243.032 -0.69 243.0682 C14H12ClN2+ 2 243.0684 -0.75 253.0523 C18H7NO+ 2 253.0522 0.33 255.0316 C17H5NO2+ 2 255.0315 0.59 256.0396 C14H9ClN2O+ 2 256.0398 -0.83 271.0629 C18H9NO2+ 2 271.0628 0.44 283.0632 C16H12ClN2O+ 2 283.0633 -0.17 285.0424 C15H10ClN2O2+ 2 285.0425 -0.6 299.0578 C19H9NO3+ 2 299.0577 0.35 327.0527 C20H9NO4+ 2 327.0526 0.25 353.1069 C20H18ClN2O2+ 1 353.1051 4.87 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 56.0494 95194.7 406 70.0651 82121 350 91.0542 48258.5 206 99.044 20069.9 85 100.0518 55142.8 235 100.0757 233993.5 999 118.0863 2534.5 10 119.049 9694.7 41 120.057 2368.7 10 133.0643 2546.2 10 147.0441 6847.4 29 163.0055 7888 33 181.0162 13039.4 55 191.07 6979.4 29 192.0779 11941.9 50 207.0916 3780.3 16 208.1002 3146.6 13 235.0866 3327.1 14 236.0941 14513.2 61 243.0318 22394.8 95 243.0682 38246 163 253.0523 6694.3 28 255.0316 31193 133 256.0396 6422.3 27 271.0629 70332.6 300 283.0632 2956.8 12 285.0424 20817.4 88 299.0578 116510.4 497 327.0527 15949.6 68 353.1069 1849 7 //