ACCESSION: MSBNK-Athens_Univ-AU259704
RECORD_TITLE: Dimoxystrobin; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.710 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$FOCUSED_ION: BASE_PEAK 327.1709
MS$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-0910000000-5836c08addb4c2abd440
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0492 C8H6N+ 2 116.0495 -2.73
117.0539 C7[13]CH6N+ 1 117.0534 4.36
118.0634 C5H10O3+ 2 118.0624 7.98
133.0509 C8H7NO+ 1 133.0522 -10.02
145.0749 C9H9N2+ 2 145.076 -7.64
146.0823 C6H12NO3+ 2 146.0812 7.54
148.0745 C9H10NO+ 1 148.0757 -8.01
161.0466 C9H7NO2+ 1 161.0471 -3.27
174.0776 C10H10N2O+ 1 174.0788 -6.81
178.0769 C14H10+ 2 178.0777 -4.38
179.0829 C9H11N2O2+ 2 179.0815 7.8
180.08 C13H10N+ 2 180.0808 -4.27
181.086 C10H13O3+ 2 181.0859 0.41
193.0999 C15H13+ 2 193.1012 -6.75
194.0955 C14H12N+ 2 194.0964 -4.54
195.1035 C14H13N+ 2 195.1043 -3.72
196.1076 C13[13]CH13N+ 1 196.1082 -2.82
205.0965 C11H13N2O2+ 2 205.0972 -3.22
206.0992 C10[13]CH13N2O2+ 1 206.1011 -8.77
221.0955 C16H13O+ 2 221.0961 -2.84
222.1019 C16H14O+ 2 222.1039 -8.92
223.0988 C15H13NO+ 1 223.0992 -1.58
224.1017 C14[13]CH13NO+ 1 224.1031 -5.95
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
116.0492 814168 999
117.0539 81308 99
118.0634 9768 11
133.0509 4156 5
145.0749 18744 22
146.0823 7036 8
148.0745 19560 24
161.0466 4624 5
174.0776 5124 6
178.0769 8648 10
179.0829 4772 5
180.08 17016 20
181.086 5028 6
193.0999 9888 12
194.0955 8600 10
195.1035 19476 23
196.1076 4240 5
205.0965 63260 77
206.0992 8148 9
221.0955 6140 7
222.1019 6420 7
223.0988 49140 60
224.1017 7628 9
//
