ACCESSION: MSBNK-Athens_Univ-AU259703
RECORD_TITLE: Dimoxystrobin; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 10.734 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$FOCUSED_ION: BASE_PEAK 327.1705
MS$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: splash10-066r-0970000000-aad9c474cf59f0d1ce64
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0491 C8H6N+ 2 116.0495 -3.17
117.053 C7[13]CH6N+ 1 117.0534 -3.63
118.0634 C5H10O3+ 2 118.0624 8.22
121.0648 C8H9O+ 1 121.0648 -0.18
134.059 C8H8NO+ 1 134.06 -7.77
135.0794 C9H11O+ 2 135.0804 -7.46
145.0747 C9H9N2+ 2 145.076 -9.07
146.0589 C9H8NO+ 1 146.06 -7.92
146.0826 C9H10N2+ 2 146.0838 -8.64
148.0744 C9H10NO+ 1 148.0757 -8.9
174.0776 C10H10N2O+ 1 174.0788 -6.5
180.0804 C13H10N+ 2 180.0808 -1.93
193.1001 C15H13+ 2 193.1012 -5.77
195.1033 C14H13N+ 2 195.1043 -4.77
196.1101 C11H16O3+ 2 196.1094 3.81
205.0967 C11H13N2O2+ 2 205.0972 -2.18
206.0998 C10[13]CH13N2O2+ 1 206.1011 -6.23
207.1024 C9[13]C2H13N2O2+ 1 207.1044 -9.63
210.1268 C15H16N+ 2 210.1277 -4.34
221.0953 C16H13O+ 2 221.0961 -3.6
222.1021 C16H14O+ 2 222.1039 -8.32
223.0989 C15H13NO+ 1 223.0992 -1.34
224.1021 C14[13]CH13NO+ 1 224.1031 -4.4
238.1223 C16H16NO+ 1 238.1226 -1.63
239.1258 C15[13]CH16NO+ 1 239.1265 -2.94
252.1375 C17H18NO+ 1 252.1383 -2.99
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
116.0491 725360 999
117.053 73472 101
118.0634 8652 11
121.0648 5108 7
134.059 4748 6
135.0794 4596 6
145.0747 9320 12
146.0589 4128 5
146.0826 6800 9
148.0744 29380 40
174.0776 7172 9
180.0804 4020 5
193.1001 11708 16
195.1033 17732 24
196.1101 6960 9
205.0967 536092 738
206.0998 52564 72
207.1024 3996 5
210.1268 13348 18
221.0953 7456 10
222.1021 7520 10
223.0989 61736 85
224.1021 9464 13
238.1223 26612 36
239.1258 5724 7
252.1375 3668 5
//
