ACCESSION: MSBNK-Eawag-EA012204
RECORD_TITLE: Propaquizafop; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0uk9-6980000000-b2fea15b533c083d2582
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.99
70.0651 C4H8N+ 1 70.0651 -0.37
91.0542 C7H7+ 1 91.0542 0.04
99.044 C5H7O2+ 1 99.0441 -0.46
100.0518 C5H8O2+ 1 100.0519 -0.41
100.0757 C5H10NO+ 1 100.0757 -0.1
119.0489 C8H7O+ 1 119.0491 -1.94
120.0574 C8H8O+ 2 120.057 3.53
147.0438 C9H7O2+ 1 147.0441 -1.94
163.0061 C8H4ClN2+ 1 163.0058 2.13
181.0159 C11H3NO2+ 2 181.0158 0.61
192.0779 C11H12O3+ 2 192.0781 -1.17
236.0941 C15H12N2O+ 2 236.0944 -1.54
243.0315 C16H5NO2+ 2 243.0315 0.04
243.0682 C14H12ClN2+ 2 243.0684 -0.67
253.0528 C18H7NO+ 2 253.0522 2.47
255.0319 C14H8ClN2O+ 2 255.032 -0.22
256.0387 C17H6NO2+ 2 256.0393 -2.32
271.0629 C18H9NO2+ 2 271.0628 0.52
285.0423 C15H10ClN2O2+ 2 285.0425 -0.74
299.0577 C19H9NO3+ 2 299.0577 0.09
327.0531 C17H12ClN2O3+ 2 327.0531 0.13
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
56.0494 104562.4 413
70.0651 93792.3 371
91.0542 56288.6 222
99.044 19720.7 78
100.0518 63149.7 249
100.0757 252374.9 999
119.0489 8908.2 35
120.0574 3048.9 12
147.0438 6031.2 23
163.0061 5823.1 23
181.0159 13661.9 54
192.0779 19406 76
236.0941 13952.2 55
243.0315 28716.1 113
243.0682 39747.7 157
253.0528 12035.2 47
255.0319 35983.8 142
256.0387 4066.8 16
271.0629 82930.1 328
285.0423 18485.6 73
299.0577 121172.4 479
327.0531 19860.6 78
//
