ACCESSION: MSBNK-Athens_Univ-AU259705
RECORD_TITLE: Dimoxystrobin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2597
CH$NAME: Dimoxystrobin
CH$NAME: Benzeneacetamide, 2-((2,5-dimethylphenoxy)methyl)-alpha-(methoxyimino)-N-methyl-, (alphaE)-
CH$NAME: (2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H22N2O3
CH$EXACT_MASS: 326.1630426
CH$SMILES: CNC(=O)C(=N\OC)\C1=CC=CC=C1COC1=CC(C)=CC=C1C
CH$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)/b21-18+
CH$LINK: CAS
149961-52-4
CH$LINK: CHEBI
83218
CH$LINK: PUBCHEM
CID:10936292
CH$LINK: INCHIKEY
WXUZAHCNPWONDH-DYTRJAOYSA-N
CH$LINK: CHEMSPIDER
9111528
CH$LINK: COMPTOX
DTXSID3057981
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.702 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 327.1711
MS$FOCUSED_ION: PRECURSOR_M/Z 327.1703
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-014i-0900000000-3a4b9cc4da98bfbc1237
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.049 C8H6N+ 2 116.0495 -3.86
117.0544 C7[13]CH6N+ 1 117.0534 9
118.0624 C5H10O3+ 2 118.0624 -0.37
121.0638 C8H9O+ 2 121.0648 -8.35
128.0486 C9H6N+ 2 128.0495 -6.61
132.0433 C8H6NO+ 1 132.0444 -8.27
133.0509 C8H7NO+ 1 133.0522 -9.82
144.0431 C9H6NO+ 1 144.0444 -9.11
145.0748 C9H9N2+ 2 145.076 -8.46
146.0582 C9H8NO+ 1 146.06 -12.28
146.0805 C6H12NO3+ 2 146.0812 -4.33
148.0741 C9H10NO+ 1 148.0757 -11
161.0456 C9H7NO2+ 1 161.0471 -9.27
165.0689 C13H9+ 2 165.0699 -6.05
178.0765 C14H10+ 2 178.0777 -6.95
179.083 C9H11N2O2+ 2 179.0815 8.36
180.0797 C13H10N+ 2 180.0808 -5.85
181.0844 C12[13]CH10N+ 1 181.0847 -1.67
193.0878 C14H11N+ 2 193.0886 -4.39
193.0991 C10H13N2O2+ 2 193.0972 9.88
194.0955 C14H12N+ 2 194.0964 -4.9
195.1023 C11H15O3+ 2 195.1016 3.79
204.0799 C15H10N+ 2 204.0808 -4.44
208.0753 C14H10NO+ 1 208.0757 -1.9
221.0949 C16H13O+ 2 221.0961 -5.46
222.0918 C15H12NO+ 1 222.0913 1.89
223.0984 C15H13NO+ 1 223.0992 -3.5
224.101 C14[13]CH13NO+ 1 224.1031 -9.16
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
116.049 487912 999
117.0544 58684 120
118.0624 9016 18
121.0638 2468 5
128.0486 3468 7
132.0433 3468 7
133.0509 2760 5
144.0431 3588 7
145.0748 17744 36
146.0582 3124 6
146.0805 3328 6
148.0741 4796 9
161.0456 4900 10
165.0689 4088 8
178.0765 12756 26
179.083 5792 11
180.0797 28456 58
181.0844 5720 11
193.0878 4188 8
193.0991 4044 8
194.0955 14604 29
195.1023 9468 19
204.0799 2540 5
208.0753 3200 6
221.0949 2540 5
222.0918 4836 9
223.0984 17504 35
224.101 2948 6
//
