ACCESSION: MSBNK-Eawag-EA012212
RECORD_TITLE: Propaquizafop; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0abc-9860000000-01a99ea3123343428614
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.53
65.0385 C5H5+ 1 65.0386 -1.02
70.0651 C4H8N+ 1 70.0651 -0.51
91.0542 C7H7+ 1 91.0542 -0.73
99.044 C5H7O2+ 1 99.0441 -0.36
100.0518 C5H8O2+ 1 100.0519 -0.71
100.0756 C5H10NO+ 1 100.0757 -0.6
119.0493 C8H7O+ 2 119.0491 1.42
126.0105 C6H5ClN+ 2 126.0105 -0.34
133.0648 C9H9O+ 2 133.0648 -0.01
147.0438 C9H7O2+ 2 147.0441 -1.4
163.0056 C8H4ClN2+ 2 163.0058 -0.81
165.0216 C8H6ClN2+ 2 165.0214 1.32
165.0574 C12H7N+ 1 165.0573 0.72
179.001 C8H4ClN2O+ 2 179.0007 2.14
180.0683 C12H8N2+ 1 180.0682 0.34
181.0162 C8H6ClN2O+ 2 181.0163 -0.42
189.0204 C13H3NO+ 1 189.0209 -2.94
192.0681 C13H8N2+ 1 192.0682 -0.57
193.0761 C13H9N2+ 1 193.076 0.18
202.0288 C14H4NO+ 2 202.0287 0.15
207.0912 C14H11N2+ 1 207.0917 -2.2
208.0631 C13H8N2O+ 2 208.0631 0.08
215.0367 C15H5NO+ 2 215.0366 0.77
218.0843 C15H10N2+ 1 218.0838 2.11
226.03 C13H7ClN2+ 1 226.0292 3.29
227.0372 C16H5NO+ 2 227.0366 2.8
228.0445 C16H6NO+ 2 228.0444 0.7
229.0524 C16H7NO+ 2 229.0522 0.81
243.032 C13H8ClN2O+ 2 243.032 0.18
243.0678 C17H9NO+ 2 243.0679 -0.31
253.0512 C18H7NO+ 2 253.0522 -3.97
255.0317 C17H5NO2+ 2 255.0315 0.9
256.0394 C17H6NO2+ 2 256.0393 0.49
257.0471 C17H7NO2+ 2 257.0471 -0.12
285.0421 C18H7NO3+ 2 285.042 0.3
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
56.0494 75822.4 652
65.0385 7460.6 64
70.0651 116044.9 999
91.0542 45810.6 394
99.044 19448.6 167
100.0518 29930.3 257
100.0756 41336.8 355
119.0493 4563.3 39
126.0105 2525.6 21
133.0648 3458.4 29
147.0438 2941.2 25
163.0056 72230.6 621
165.0216 4189.8 36
165.0574 2550.8 21
179.001 3797 32
180.0683 2561.1 22
181.0162 24601.3 211
189.0204 2247.2 19
192.0681 50650.1 436
193.0761 4474 38
202.0288 2386.1 20
207.0912 7473.8 64
208.0631 7642 65
215.0367 13198.9 113
218.0843 2796.3 24
226.03 3236.6 27
227.0372 6020.5 51
228.0445 11557.3 99
229.0524 4579.5 39
243.032 4930.4 42
243.0678 3769.8 32
253.0512 4649.5 40
255.0317 69917.2 601
256.0394 2754.4 23
257.0471 22809.4 196
285.0421 12480.5 107
//
