ACCESSION: MSBNK-Eawag-EA012213
RECORD_TITLE: Propaquizafop; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$SPLASH: splash10-08ml-6920000000-387d190bbfe73b753a2d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.53
65.0385 C5H5+ 1 65.0386 -1.18
70.0651 C4H8N+ 1 70.0651 -0.51
77.0386 C6H5+ 1 77.0386 0.17
91.0542 C7H7+ 1 91.0542 -0.4
99.044 C5H7O2+ 1 99.0441 -0.36
100.0182 C7H2N+ 1 100.0182 0.75
100.0518 C5H8O2+ 1 100.0519 -0.71
100.0757 C5H10NO+ 1 100.0757 -0.2
119.0491 C8H7O+ 2 119.0491 0.07
120.0568 C8H8O+ 1 120.057 -1.3
123.9946 C6H3ClN+ 2 123.9949 -1.64
126.0104 C6H5ClN+ 2 126.0105 -0.82
163.0057 C8H4ClN2+ 2 163.0058 -0.44
164.0009 C7H3ClN3+ 2 164.001 -0.5
164.0132 C11H2NO+ 2 164.0131 0.61
164.0495 C12H6N+ 1 164.0495 0.15
165.0212 C8H6ClN2+ 2 165.0214 -1.29
165.0572 C12H7N+ 1 165.0573 -0.37
179.0003 C8H4ClN2O+ 2 179.0007 -1.94
179.0601 C12H7N2+ 1 179.0604 -1.42
180.068 C12H8N2+ 1 180.0682 -0.94
181.0162 C8H6ClN2O+ 2 181.0163 -0.42
189.0211 C13H3NO+ 2 189.0209 0.77
191.0602 C13H7N2+ 1 191.0604 -0.65
192.0681 C13H8N2+ 1 192.0682 -0.68
193.0759 C13H9N2+ 1 193.076 -0.49
194.0838 C13H10N2+ 1 194.0838 -0.51
200.0261 C15H4O+ 2 200.0257 1.97
202.0288 C14H4NO+ 2 202.0287 0.44
207.0915 C14H11N2+ 1 207.0917 -0.8
208.0632 C13H8N2O+ 2 208.0631 0.56
215.0367 C15H5NO+ 2 215.0366 0.81
226.0289 C13H7ClN2+ 2 226.0292 -1.63
227.0367 C16H5NO+ 2 227.0366 0.59
228.0447 C13H9ClN2+ 2 228.0449 -0.69
229.0522 C16H7NO+ 2 229.0522 0.15
243.0678 C17H9NO+ 2 243.0679 -0.31
255.0317 C17H5NO2+ 2 255.0315 0.71
257.0473 C17H7NO2+ 2 257.0471 0.7
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
56.0494 47524.6 636
65.0385 7415.7 99
70.0651 74588 999
77.0386 3121.2 41
91.0542 29032.1 388
99.044 23690.8 317
100.0182 3077.1 41
100.0518 12768.2 171
100.0757 8502.4 113
119.0491 1572.1 21
120.0568 1834.7 24
123.9946 1961.7 26
126.0104 2346 31
163.0057 65754.6 880
164.0009 33075.7 443
164.0132 2671.3 35
164.0495 6540.3 87
165.0212 2766.4 37
165.0572 14121 189
179.0003 1787.5 23
179.0601 3890.5 52
180.068 3867.8 51
181.0162 10206.8 136
189.0211 1633.5 21
191.0602 6000 80
192.0681 61584.1 824
193.0759 4898.7 65
194.0838 2802.5 37
200.0261 3375.1 45
202.0288 1793.6 24
207.0915 8427.5 112
208.0632 2590 34
215.0367 4360 58
226.0289 6466 86
227.0367 7131.7 95
228.0447 3970.7 53
229.0522 3897.4 52
243.0678 1530.9 20
255.0317 12104.2 162
257.0473 9284.5 124
//
