ACCESSION: MSBNK-Eawag-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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
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
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