ACCESSION: MSBNK-Eawag-EA012205
RECORD_TITLE: Propaquizafop; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0pi0-9880000000-e7b8dd5e2045a9c2219e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.17
65.0384 C5H5+ 1 65.0386 -2.1
70.0651 C4H8N+ 1 70.0651 -0.37
91.0542 C7H7+ 1 91.0542 -0.4
99.044 C5H7O2+ 1 99.0441 -0.36
100.0518 C5H8O2+ 1 100.0519 -0.71
100.0757 C5H10NO+ 1 100.0757 -0.2
119.049 C8H7O+ 1 119.0491 -1.52
120.0568 C8H8O+ 1 120.057 -1.14
133.0646 C9H9O+ 1 133.0648 -1.59
147.0445 C9H7O2+ 2 147.0441 2.82
163.0058 C8H4ClN2+ 2 163.0058 0.11
165.0215 C8H6ClN2+ 2 165.0214 0.47
179.0012 C8H4ClN2O+ 1 179.0007 2.92
181.0161 C8H6ClN2O+ 2 181.0163 -1.2
192.0684 C13H8N2+ 1 192.0682 0.83
193.0755 C13H9N2+ 1 193.076 -2.46
207.0918 C14H11N2+ 1 207.0917 0.85
208.0632 C13H8N2O+ 2 208.0631 0.46
208.0992 C14H12N2+ 1 208.0995 -1.44
215.0367 C15H5NO+ 2 215.0366 0.63
227.0356 C16H5NO+ 1 227.0366 -4.34
228.0442 C16H6NO+ 2 228.0444 -0.97
229.052 C16H7NO+ 2 229.0522 -1.11
236.0938 C15H12N2O+ 2 236.0944 -2.52
243.0321 C13H8ClN2O+ 2 243.032 0.42
243.0682 C14H12ClN2+ 2 243.0684 -0.59
253.0528 C18H7NO+ 2 253.0522 2.11
255.0318 C14H8ClN2O+ 2 255.032 -0.65
256.0397 C14H9ClN2O+ 2 256.0398 -0.2
271.0631 C15H12ClN2O+ 2 271.0633 -0.58
285.0421 C18H7NO3+ 2 285.042 0.34
299.0572 C19H9NO3+ 2 299.0577 -1.59
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
56.0494 122698.9 952
65.0384 2694.8 20
70.0651 128755.6 999
91.0542 70228.1 544
99.044 22873.7 177
100.0518 54256.3 420
100.0757 127233.8 987
119.049 14687.2 113
120.0568 7477.7 58
133.0646 7162.2 55
147.0445 6374 49
163.0058 46018.9 357
165.0215 4108.7 31
179.0012 4321.6 33
181.0161 29173 226
192.0684 10663.5 82
193.0755 4066.3 31
207.0918 8689.8 67
208.0632 5971.8 46
208.0992 7683.8 59
215.0367 8167.7 63
227.0356 4842.7 37
228.0442 11082.3 85
229.052 4145.1 32
236.0938 3124.1 24
243.0321 22287.1 172
243.0682 37338.2 289
253.0528 16595.4 128
255.0318 116687.9 905
256.0397 10908.8 84
271.0631 22790 176
285.0421 43219.1 335
299.0572 19388.6 150
//
