MassBank Record: EA012212



 Propaquizafop; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA012212
RECORD_TITLE: Propaquizafop; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0abc-9860000000-01a99ea3123343428614 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -1.53 65.0385 C5H5+ 1 65.0386 -1.02 70.0651 C4H8N+ 1 70.0651 -0.51 91.0542 C7H7+ 1 91.0542 -0.73 99.044 C5H7O2+ 1 99.0441 -0.36 100.0518 C5H8O2+ 1 100.0519 -0.71 100.0756 C5H10NO+ 1 100.0757 -0.6 119.0493 C8H7O+ 2 119.0491 1.42 126.0105 C6H5ClN+ 2 126.0105 -0.34 133.0648 C9H9O+ 2 133.0648 -0.01 147.0438 C9H7O2+ 2 147.0441 -1.4 163.0056 C8H4ClN2+ 2 163.0058 -0.81 165.0216 C8H6ClN2+ 2 165.0214 1.32 165.0574 C12H7N+ 1 165.0573 0.72 179.001 C8H4ClN2O+ 2 179.0007 2.14 180.0683 C12H8N2+ 1 180.0682 0.34 181.0162 C8H6ClN2O+ 2 181.0163 -0.42 189.0204 C13H3NO+ 1 189.0209 -2.94 192.0681 C13H8N2+ 1 192.0682 -0.57 193.0761 C13H9N2+ 1 193.076 0.18 202.0288 C14H4NO+ 2 202.0287 0.15 207.0912 C14H11N2+ 1 207.0917 -2.2 208.0631 C13H8N2O+ 2 208.0631 0.08 215.0367 C15H5NO+ 2 215.0366 0.77 218.0843 C15H10N2+ 1 218.0838 2.11 226.03 C13H7ClN2+ 1 226.0292 3.29 227.0372 C16H5NO+ 2 227.0366 2.8 228.0445 C16H6NO+ 2 228.0444 0.7 229.0524 C16H7NO+ 2 229.0522 0.81 243.032 C13H8ClN2O+ 2 243.032 0.18 243.0678 C17H9NO+ 2 243.0679 -0.31 253.0512 C18H7NO+ 2 253.0522 -3.97 255.0317 C17H5NO2+ 2 255.0315 0.9 256.0394 C17H6NO2+ 2 256.0393 0.49 257.0471 C17H7NO2+ 2 257.0471 -0.12 285.0421 C18H7NO3+ 2 285.042 0.3 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 56.0494 75822.4 652 65.0385 7460.6 64 70.0651 116044.9 999 91.0542 45810.6 394 99.044 19448.6 167 100.0518 29930.3 257 100.0756 41336.8 355 119.0493 4563.3 39 126.0105 2525.6 21 133.0648 3458.4 29 147.0438 2941.2 25 163.0056 72230.6 621 165.0216 4189.8 36 165.0574 2550.8 21 179.001 3797 32 180.0683 2561.1 22 181.0162 24601.3 211 189.0204 2247.2 19 192.0681 50650.1 436 193.0761 4474 38 202.0288 2386.1 20 207.0912 7473.8 64 208.0631 7642 65 215.0367 13198.9 113 218.0843 2796.3 24 226.03 3236.6 27 227.0372 6020.5 51 228.0445 11557.3 99 229.0524 4579.5 39 243.032 4930.4 42 243.0678 3769.8 32 253.0512 4649.5 40 255.0317 69917.2 601 256.0394 2754.4 23 257.0471 22809.4 196 285.0421 12480.5 107 //