ACCESSION: MSBNK-Eawag-EA012206
RECORD_TITLE: Propaquizafop; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (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$SPLASH: splash10-0abc-9850000000-cfcfa417eb5da91d986a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.81
65.0387 C5H5+ 1 65.0386 1.13
70.0651 C4H8N+ 1 70.0651 0.06
91.0542 C7H7+ 1 91.0542 -0.07
99.044 C5H7O2+ 1 99.0441 -0.67
100.0519 C5H8O2+ 1 100.0519 -0.21
100.0757 C5H10NO+ 1 100.0757 0
119.0489 C8H7O+ 1 119.0491 -2.19
126.0109 C6H5ClN+ 1 126.0105 2.83
147.0439 C9H7O2+ 2 147.0441 -0.92
163.0058 C8H4ClN2+ 2 163.0058 0.42
164.0012 C7H3ClN3+ 2 164.001 1.09
165.0219 C8H6ClN2+ 1 165.0214 3.26
165.0572 C12H7N+ 1 165.0573 -0.85
179.0007 C8H4ClN2O+ 2 179.0007 0.02
181.0162 C8H6ClN2O+ 2 181.0163 -0.7
191.0601 C13H7N2+ 1 191.0604 -1.65
192.0682 C13H8N2+ 1 192.0682 0.16
193.0759 C13H9N2+ 1 193.076 -0.75
200.0249 C15H4O+ 2 200.0257 -4.03
207.092 C14H11N2+ 1 207.0917 1.38
208.0627 C13H8N2O+ 2 208.0631 -1.75
208.0998 C14H12N2+ 1 208.0995 1.3
215.0375 C12H8ClN2+ 2 215.0371 2.17
218.0837 C15H10N2+ 1 218.0838 -0.87
227.0373 C16H5NO+ 2 227.0366 3.1
228.0449 C13H9ClN2+ 2 228.0449 0.19
229.0518 C16H7NO+ 2 229.0522 -1.94
243.0319 C13H8ClN2O+ 2 243.032 -0.32
243.068 C17H9NO+ 2 243.0679 0.68
253.052 C18H7NO+ 2 253.0522 -1.05
255.0318 C14H8ClN2O+ 2 255.032 -0.65
257.0472 C17H7NO2+ 2 257.0471 0.31
285.0421 C18H7NO3+ 2 285.042 0.3
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
56.0494 102112.2 712
65.0387 8163.8 56
70.0651 143200.5 999
91.0542 54607.4 380
99.044 31601.1 220
100.0519 39961.6 278
100.0757 49141.3 342
119.0489 6742.2 47
126.0109 3163.9 22
147.0439 5177.7 36
163.0058 87720.3 611
164.0012 15371 107
165.0219 4034 28
165.0572 4778.1 33
179.0007 3392.3 23
181.0162 26724.1 186
191.0601 2797.6 19
192.0682 72335.1 504
193.0759 7494.6 52
200.0249 2844.3 19
207.092 6409.4 44
208.0627 4751.6 33
208.0998 5355.3 37
215.0375 14085.9 98
218.0837 4586.2 31
227.0373 11932.4 83
228.0449 12735.6 88
229.0518 7697.9 53
243.0319 5390.8 37
243.068 9989.1 69
253.052 5435.1 37
255.0318 85505.5 596
257.0472 30500.4 212
285.0421 17786.2 124
//
