ACCESSION: MSBNK-Eawag-EA294404
RECORD_TITLE: Dimethomorph; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2944

CH$NAME: Dimethomorph
CH$NAME: (Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-morpholinyl)-2-propen-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₂ClNO₄
CH$EXACT_MASS: 387.1237
CH$SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC
CH$IUPAC: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+
CH$LINK: CAS 110488-70-5
CH$LINK: PUBCHEM CID:86298
CH$LINK: INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N
CH$LINK: CHEMSPIDER 77841
CH$LINK: COMPTOX DTXSID10150323

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 10.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 388.1318
MS$FOCUSED_ION: PRECURSOR_M/Z 388.131
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0uxr-0629000000-2eb7288f79490d203f0c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0288 C3H4NO+ 1 70.0287 0.57
  88.0757 C4H10NO+ 1 88.0757 0.45
  114.055 C5H8NO2+ 1 114.055 0.31
  125.0153 C7H6Cl+ 1 125.0153 0.69
  138.9946 C7H4ClO+ 1 138.9945 0.58
  165.0548 C9H9O3+ 2 165.0546 1.15
  208.0522 C11H11ClNO+ 2 208.0524 -0.95
  215.0258 C13H8ClO+ 1 215.0258 0.14
  223.0756 C12H14ClNO+ 2 223.0758 -1
  238.0988 C16H14O2+ 2 238.0988 -0.05
  240.0325 C15H9ClO+ 1 240.0336 -4.97
  242.0494 C15H11ClO+ 1 242.0493 0.31
  243.0211 C14H8ClO2+ 1 243.0207 1.63
  243.0562 C15H12ClO+ 1 243.0571 -3.9
  257.0356 C15H10ClO2+ 1 257.0364 -2.93
  258.0442 C15H11ClO2+ 1 258.0442 0.12
  261.0679 C15H14ClO2+ 1 261.0677 0.94
  266.0936 C17H14O3+ 2 266.0937 -0.43
  270.044 C16H11ClO2+ 1 270.0442 -0.88
  271.051 C16H12ClO2+ 1 271.052 -3.96
  273.0678 C16H14ClO2+ 1 273.0677 0.35
  286.039 C16H11ClO3+ 1 286.0391 -0.36
  301.063 C17H14ClO3+ 1 301.0626 1.2
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  70.0288 484123.1 36
  88.0757 21028.9 1
  114.055 878638.1 66
  125.0153 104826.4 7
  138.9946 1744403.4 132
  165.0548 7398884.1 562
  208.0522 19654.3 1
  215.0258 24551.5 1
  223.0756 45260.3 3
  238.0988 191549.8 14
  240.0325 15757.8 1
  242.0494 254266.1 19
  243.0211 43111 3
  243.0562 31567.1 2
  257.0356 64443.7 4
  258.0442 467140.3 35
  261.0679 33312.8 2
  266.0936 143245 10
  270.044 224128.2 17
  271.051 23193.4 1
  273.0678 2554461.3 194
  286.039 221274.4 16
  301.063 13138166.1 999
//