ACCESSION: MSBNK-Eawag-EQ359802
RECORD_TITLE: Dimoxystrobin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3598
CH$NAME: Dimoxystrobin
CH$NAME: 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H22N2O3
CH$EXACT_MASS: 326.16304
CH$SMILES: CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(=NOC)C(=O)NC
CH$IUPAC: InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)
CH$LINK: CAS
149961-52-4
CH$LINK: PUBCHEM
CID:54455346
CH$LINK: INCHIKEY
WXUZAHCNPWONDH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
28467587
CH$LINK: COMPTOX
DTXSID4058312
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 12.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 327.1694
MS$FOCUSED_ION: PRECURSOR_M/Z 327.1703
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-066r-3950000000-6b7145ba08dcdc8a8a31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0287 C2H4NO+ 1 58.0287 -0.35
89.0384 C7H5+ 1 89.0386 -1.42
116.0494 C8H6N+ 1 116.0495 -0.57
117.0571 C8H7N+ 1 117.0573 -1.88
118.065 C8H8N+ 1 118.0651 -1.06
121.0648 C8H9O+ 1 121.0648 -0.26
123.0804 C8H11O+ 1 123.0804 0.07
134.06 C8H8NO+ 1 134.06 -0.38
135.0804 C9H11O+ 1 135.0804 -0.01
145.0761 C9H9N2+ 1 145.076 0.31
146.0599 C9H8NO+ 1 146.06 -1.1
148.0756 C9H10NO+ 1 148.0757 -0.34
174.0786 C10H10N2O+ 1 174.0788 -1.06
182.0965 C13H12N+ 1 182.0964 0.63
193.1018 C15H13+ 1 193.1012 3.33
195.1043 C14H13N+ 1 195.1043 0.15
195.1167 C15H15+ 1 195.1168 -0.55
196.112 C14H14N+ 1 196.1121 -0.28
205.0972 C11H13N2O2+ 1 205.0972 0.22
207.113 C11H15N2O2+ 1 207.1128 0.95
210.1277 C15H16N+ 1 210.1277 -0.17
220.1121 C16H14N+ 1 220.1121 0.25
221.0962 C16H13O+ 1 221.0961 0.31
222.1035 C16H14O+ 1 222.1039 -1.92
223.0992 C15H13NO+ 1 223.0992 0.24
236.1069 C16H14NO+ 1 236.107 -0.6
238.1226 C16H16NO+ 1 238.1226 -0.09
249.0909 C17H13O2+ 1 249.091 -0.43
252.1382 C17H18NO+ 1 252.1383 -0.28
262.1225 C18H16NO+ 1 262.1226 -0.5
268.1333 C17H18NO2+ 1 268.1332 0.35
280.1331 C18H18NO2+ 1 280.1332 -0.41
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
58.0287 101452216 393
89.0384 532579.6 2
116.0494 257254224 999
117.0571 921345.4 3
118.065 2327523 9
121.0648 1613973.1 6
123.0804 455906.9 1
134.06 11178210 43
135.0804 1418591.2 5
145.0761 422173.1 1
146.0599 405773.5 1
148.0756 3803860.5 14
174.0786 815805.6 3
182.0965 705355.6 2
193.1018 2046938.9 7
195.1043 1652523.5 6
195.1167 726201.6 2
196.112 1374513.6 5
205.0972 119234432 463
207.113 560792.4 2
210.1277 7578329.5 29
220.1121 813482.4 3
221.0962 1808462.2 7
222.1035 784383.8 3
223.0992 11807039 45
236.1069 515833.4 2
238.1226 30028140 116
249.0909 2726838.5 10
252.1382 1432426 5
262.1225 524264.5 2
268.1333 386451.7 1
280.1331 2573918.5 9
//
