ACCESSION: MSBNK-Eawag-EA012211
RECORD_TITLE: Propaquizafop; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0pi0-8890000000-6313debf5f42eef34c2d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.99
65.0386 C5H5+ 1 65.0386 -0.41
70.0651 C4H8N+ 1 70.0651 -0.22
91.0542 C7H7+ 1 91.0542 -0.18
99.044 C5H7O2+ 1 99.0441 -0.36
100.0518 C5H8O2+ 1 100.0519 -0.51
100.0757 C5H10NO+ 1 100.0757 -0.2
119.0491 C8H7O+ 2 119.0491 -0.68
120.0567 C8H8O+ 1 120.057 -2.13
133.0647 C9H9O+ 2 133.0648 -1.06
147.044 C9H7O2+ 2 147.0441 -0.58
163.0057 C8H4ClN2+ 2 163.0058 -0.44
164.0128 C11H2NO+ 1 164.0131 -2.07
165.0218 C8H6ClN2+ 1 165.0214 2.35
179.0007 C8H4ClN2O+ 2 179.0007 -0.09
181.0163 C8H6ClN2O+ 2 181.0163 0.07
191.0702 C11H11O3+ 2 191.0703 -0.32
192.068 C13H8N2+ 1 192.0682 -0.78
192.0787 C11H12O3+ 2 192.0781 2.99
193.0763 C13H9N2+ 1 193.076 1.22
207.0914 C14H11N2+ 1 207.0917 -1.52
208.0632 C13H8N2O+ 2 208.0631 0.27
208.0994 C14H12N2+ 1 208.0995 -0.43
215.0372 C12H8ClN2+ 2 215.0371 0.59
218.0841 C15H10N2+ 1 218.0838 1.19
227.0376 C16H5NO+ 2 227.0366 4.73
228.0445 C16H6NO+ 2 228.0444 0.7
229.0525 C13H10ClN2+ 2 229.0527 -0.88
235.086 C15H11N2O+ 2 235.0866 -2.51
243.0316 C16H5NO2+ 2 243.0315 0.54
243.0682 C14H12ClN2+ 2 243.0684 -0.75
253.0524 C18H7NO+ 2 253.0522 0.77
255.0317 C14H8ClN2O+ 2 255.032 -0.85
256.0394 C17H6NO2+ 2 256.0393 0.41
257.0471 C17H7NO2+ 2 257.0471 -0.12
271.063 C18H9NO2+ 2 271.0628 0.81
285.0422 C18H7NO3+ 2 285.042 0.58
299.058 C16H12ClN2O2+ 2 299.0582 -0.54
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
56.0494 94119.8 899
65.0386 3204 30
70.0651 104422.4 997
91.0542 59846 571
99.044 20604.3 196
100.0518 45004 430
100.0757 104544.6 999
119.0491 11054.7 105
120.0567 3948.9 37
133.0647 4136.7 39
147.044 5401.4 51
163.0057 39211.4 374
164.0128 1979 18
165.0218 2163 20
179.0007 3658.8 34
181.0163 24797.4 236
191.0702 2652.9 25
192.068 9971.3 95
192.0787 3549.1 33
193.0763 5676.4 54
207.0914 7834.3 74
208.0632 4099.7 39
208.0994 6347.1 60
215.0372 6944.2 66
218.0841 4916.3 46
227.0376 4094.4 39
228.0445 5201.2 49
229.0525 3504.4 33
235.086 3639.3 34
243.0316 19632.5 187
243.0682 28616 273
253.0524 10834.1 103
255.0317 97903.3 935
256.0394 5410.7 51
257.0471 13483.8 128
271.063 21792.4 208
285.0422 32389.6 309
299.058 15498.5 148
//
