ACCESSION: MSBNK-Eawag-EA012207
RECORD_TITLE: Propaquizafop; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-08ml-6920000000-72a757ad1767c678fc5a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.88
65.0385 C5H5+ 1 65.0386 -1.33
70.065 C4H8N+ 1 70.0651 -1.08
77.0386 C6H5+ 1 77.0386 -0.22
91.0541 C7H7+ 1 91.0542 -1.39
99.0439 C5H7O2+ 1 99.0441 -1.47
100.018 C7H2N+ 1 100.0182 -1.45
100.0518 C5H8O2+ 1 100.0519 -0.61
100.0757 C5H10NO+ 1 100.0757 0.6
119.0489 C8H7O+ 1 119.0491 -2.28
123.9948 C6H3ClN+ 2 123.9949 -0.19
126.0102 C6H5ClN+ 2 126.0105 -2.64
163.0056 C8H4ClN2+ 2 163.0058 -0.75
164.0008 C7H3ClN3+ 2 164.001 -1.17
164.0492 C12H6N+ 1 164.0495 -1.62
165.0219 C8H6ClN2+ 1 165.0214 3.02
165.0572 C12H7N+ 1 165.0573 -0.67
179.0596 C12H7N2+ 1 179.0604 -4.38
180.0689 C12H8N2+ 1 180.0682 3.83
181.0157 C11H3NO2+ 2 181.0158 -0.66
191.0599 C13H7N2+ 1 191.0604 -2.38
192.068 C13H8N2+ 1 192.0682 -0.83
194.0846 C13H10N2+ 1 194.0838 3.61
207.0913 C14H11N2+ 1 207.0917 -1.71
208.063 C13H8N2O+ 2 208.0631 -0.36
215.0373 C12H8ClN2+ 2 215.0371 0.92
226.0294 C13H7ClN2+ 2 226.0292 0.72
227.0366 C16H5NO+ 2 227.0366 -0.07
228.0445 C16H6NO+ 2 228.0444 0.39
229.0533 C13H10ClN2+ 2 229.0527 2.65
255.0315 C17H5NO2+ 2 255.0315 0.24
257.0469 C17H7NO2+ 2 257.0471 -0.82
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
56.0494 79536 722
65.0385 13614.4 123
70.065 110034.7 999
77.0386 8670.4 78
91.0541 41712.3 378
99.0439 30854 280
100.018 4469.8 40
100.0518 19816.6 179
100.0757 12337.7 112
119.0489 3819.5 34
123.9948 2706.4 24
126.0102 4656.7 42
163.0056 100291.9 910
164.0008 49744.2 451
164.0492 11592.6 105
165.0219 3007.7 27
165.0572 18670.8 169
179.0596 5836.2 52
180.0689 4055.9 36
181.0157 18960.9 172
191.0599 11361.5 103
192.068 105692.2 959
194.0846 3517.1 31
207.0913 9341.9 84
208.063 5770.2 52
215.0373 10427.9 94
226.0294 10595.1 96
227.0366 9029.3 81
228.0445 4682.7 42
229.0533 6557.2 59
255.0315 22241.5 201
257.0469 14493.8 131
//
