ACCESSION: MSBNK-Eawag-EQ359805
RECORD_TITLE: Dimoxystrobin; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-066r-7900000000-0178624184b7e88477f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0287 C2H4NO+ 1 58.0287 -0.52
  63.0228 C5H3+ 1 63.0229 -1.53
  65.0385 C5H5+ 1 65.0386 -0.56
  79.0542 C6H7+ 1 79.0542 -0.72
  89.0385 C7H5+ 1 89.0386 -0.75
  90.0338 C6H4N+ 1 90.0338 -0.28
  90.0464 C7H6+ 1 90.0464 -0.24
  91.0542 C7H7+ 1 91.0542 -0.4
  104.0494 C7H6N+ 1 104.0495 -1.02
  105.0698 C8H9+ 1 105.0699 -1.02
  107.049 C7H7O+ 1 107.0491 -1.04
  115.0416 C8H5N+ 1 115.0417 -0.7
  116.0494 C8H6N+ 1 116.0495 -0.57
  117.0572 C8H7N+ 1 117.0573 -0.86
  118.065 C8H8N+ 1 118.0651 -0.98
  119.0366 C7H5NO+ 1 119.0366 0.63
  121.0648 C8H9O+ 1 121.0648 -0.09
  134.06 C8H8NO+ 1 134.06 -0.52
  135.0804 C9H11O+ 1 135.0804 -0.45
  144.0443 C9H6NO+ 1 144.0444 -0.42
  145.076 C9H9N2+ 1 145.076 0.11
  146.0598 C9H8NO+ 1 146.06 -1.71
  148.0756 C9H10NO+ 1 148.0757 -0.27
  161.0469 C9H7NO2+ 1 161.0471 -1.18
  165.0698 C13H9+ 1 165.0699 -0.46
  167.0729 C12H9N+ 1 167.073 -0.06
  178.0776 C14H10+ 1 178.0777 -0.46
  179.0855 C14H11+ 1 179.0855 -0.26
  180.0807 C13H10N+ 1 180.0808 -0.48
  182.0966 C13H12N+ 1 182.0964 0.96
  193.0886 C14H11N+ 1 193.0886 0.2
  193.1009 C15H13+ 1 193.1012 -1.33
  194.0964 C14H12N+ 1 194.0964 -0.13
  195.1043 C14H13N+ 1 195.1043 0.25
  204.0803 C15H10N+ 1 204.0808 -2.38
  206.0962 C15H12N+ 1 206.0964 -1.1
  208.0755 C14H10NO+ 1 208.0757 -0.87
  220.0756 C15H10NO+ 1 220.0757 -0.18
  220.1121 C16H14N+ 1 220.1121 0.11
  221.0959 C16H13O+ 1 221.0961 -0.91
  222.091 C15H12NO+ 1 222.0913 -1.31
  222.103 C16H14O+ 1 222.1039 -4.26
  223.0991 C15H13NO+ 1 223.0992 -0.11
  236.1065 C16H14NO+ 1 236.107 -2.08
  249.0905 C17H13O2+ 1 249.091 -2.11
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  58.0287 150774688 738
  63.0228 1355188 6
  65.0385 1491243.8 7
  79.0542 634758 3
  89.0385 52176276 255
  90.0338 1276670.6 6
  90.0464 1511306.1 7
  91.0542 3778324 18
  104.0494 459943.2 2
  105.0698 518086.4 2
  107.049 679464.9 3
  115.0416 487535.5 2
  116.0494 204013488 999
  117.0572 13118020 64
  118.065 2178780.5 10
  119.0366 668727.2 3
  121.0648 1074755.1 5
  134.06 9549517 46
  135.0804 849063.8 4
  144.0443 428340.2 2
  145.076 2010346.9 9
  146.0598 433225.2 2
  148.0756 921465.4 4
  161.0469 471338.3 2
  165.0698 922551.8 4
  167.0729 347851.2 1
  178.0776 2854453 13
  179.0855 1017641 4
  180.0807 6010277 29
  182.0966 315028.7 1
  193.0886 983378.1 4
  193.1009 776362.9 3
  194.0964 3433906.8 16
  195.1043 1220215 5
  204.0803 616993.5 3
  206.0962 434528.4 2
  208.0755 594792.9 2
  220.0756 689905.8 3
  220.1121 380462.2 1
  221.0959 550341.9 2
  222.091 1082474.2 5
  222.103 284790 1
  223.0991 3523184.5 17
  236.1065 398007.4 1
  249.0905 325785.6 1
//