MassBank Record: EA012207



 Propaquizafop; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA012207
RECORD_TITLE: Propaquizafop; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-08ml-6920000000-72a757ad1767c678fc5a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -1.88 65.0385 C5H5+ 1 65.0386 -1.33 70.065 C4H8N+ 1 70.0651 -1.08 77.0386 C6H5+ 1 77.0386 -0.22 91.0541 C7H7+ 1 91.0542 -1.39 99.0439 C5H7O2+ 1 99.0441 -1.47 100.018 C7H2N+ 1 100.0182 -1.45 100.0518 C5H8O2+ 1 100.0519 -0.61 100.0757 C5H10NO+ 1 100.0757 0.6 119.0489 C8H7O+ 1 119.0491 -2.28 123.9948 C6H3ClN+ 2 123.9949 -0.19 126.0102 C6H5ClN+ 2 126.0105 -2.64 163.0056 C8H4ClN2+ 2 163.0058 -0.75 164.0008 C7H3ClN3+ 2 164.001 -1.17 164.0492 C12H6N+ 1 164.0495 -1.62 165.0219 C8H6ClN2+ 1 165.0214 3.02 165.0572 C12H7N+ 1 165.0573 -0.67 179.0596 C12H7N2+ 1 179.0604 -4.38 180.0689 C12H8N2+ 1 180.0682 3.83 181.0157 C11H3NO2+ 2 181.0158 -0.66 191.0599 C13H7N2+ 1 191.0604 -2.38 192.068 C13H8N2+ 1 192.0682 -0.83 194.0846 C13H10N2+ 1 194.0838 3.61 207.0913 C14H11N2+ 1 207.0917 -1.71 208.063 C13H8N2O+ 2 208.0631 -0.36 215.0373 C12H8ClN2+ 2 215.0371 0.92 226.0294 C13H7ClN2+ 2 226.0292 0.72 227.0366 C16H5NO+ 2 227.0366 -0.07 228.0445 C16H6NO+ 2 228.0444 0.39 229.0533 C13H10ClN2+ 2 229.0527 2.65 255.0315 C17H5NO2+ 2 255.0315 0.24 257.0469 C17H7NO2+ 2 257.0471 -0.82 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 56.0494 79536 722 65.0385 13614.4 123 70.065 110034.7 999 77.0386 8670.4 78 91.0541 41712.3 378 99.0439 30854 280 100.018 4469.8 40 100.0518 19816.6 179 100.0757 12337.7 112 119.0489 3819.5 34 123.9948 2706.4 24 126.0102 4656.7 42 163.0056 100291.9 910 164.0008 49744.2 451 164.0492 11592.6 105 165.0219 3007.7 27 165.0572 18670.8 169 179.0596 5836.2 52 180.0689 4055.9 36 181.0157 18960.9 172 191.0599 11361.5 103 192.068 105692.2 959 194.0846 3517.1 31 207.0913 9341.9 84 208.063 5770.2 52 215.0373 10427.9 94 226.0294 10595.1 96 227.0366 9029.3 81 228.0445 4682.7 42 229.0533 6557.2 59 255.0315 22241.5 201 257.0469 14493.8 131 //