ACCESSION: MSBNK-MSSJ-MSJ02947
RECORD_TITLE: (E)-Dimethomorph; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 50V
DATE: 2023.10.22
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.

CH$NAME: (E)-Dimethomorph
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₁H₂₂ClNO₄
CH$EXACT_MASS: 387.123736
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$LINK: CAS 113210-97-2
CH$LINK: CHEMSPIDER 4735560
CH$LINK: INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N
CH$LINK: PUBCHEM CID:5889665

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA) coupled to ExionLC AD (AB Sciex LLC, MA, USA).
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TSKgel ODS-100S 5 um, 2.1 mm × 250 mm, TOSOH
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 3 min, 0/100 at 13 min, 0/100 at 23 min, 95/5 at 23.1 min, 95/5 at 28 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 20 mM formic acid aquatic solution
AC$CHROMATOGRAPHY: SOLVENT B methanol with 20 mM Formic acid methanolic solution

MS$FOCUSED_ION: PRECURSOR_M/Z 388.131013
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0980000000-b650189494128d181b6f
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  70.0285 57 [C3H9NO-5H]+ 70.028739 0(3.41) O(C)CCN True
  122.0363 42 [C7H8O2-2H]+ 122.036231 0(0.57) OC=1C=CC=CC1OC False
  125.0152 101 [C7H7Cl-H]+ 125.015255 0(0.44) ClC1=CC=C(C=C1)C True
  137.0599 64 [C8H10O2-H]+ 137.059711 0(1.38) O(C=1C=CC=CC1OC)C True
  215.026 90 [C13H11ClO-3H]+ 215.025827 0(0.81) ClC1=CC=C(C=C1)CC2=CC=C(O)C=C2 True
  223.0752 99 [C15H14O2-3H]+ 223.075357 0(0.7) OC1=CC=C(C=C1OC)C(=C)C=2C=CC=CC2 True
  227.0263 75 [C14H11ClO-3H]+ 227.025827 0(2.08) ClC1=CC=C(C=C1)C(=C)C2=CC=C(O)C=C2 True
  238.099 125 [C13H16ClNO+H]+ 238.099317 0(1.33) O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC True
  242.0495 323 [C15H13ClO-2H]+ 242.049292 0(0.86) ClC1=CC=C(C=C1)C(=C)C=2C=CC=C(OC)C2 False
  243.0212 147 [C14H11ClO2-3H]+ 243.02073 0(1.93) ClC1=CC=C(C=C1)C(=C)C2=CC=C(O)C(O)=C2 True
  258.0445 264 [C15H13ClO2-2H]+ 258.044196 0(1.18) ClC1=CC=C(C=C1)C(=C)C2=CC=C(O)C(OC)=C2 False
  273.0676 202 [C16H15ClO2-H]+ 273.067676 0(0.28) ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2 True
  301.0629 149 [C17H15ClO3-H]+ 301.06261 0(0.96) O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2 True
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  70.0285 7.4 57
  122.0363 5.5 42
  125.0152 13.2 101
  137.0599 8.4 64
  138.9946 36.8 282
  165.0547 130.5 999
  215.026 11.8 90
  223.0752 12.9 99
  227.0263 9.8 75
  238.099 16.3 125
  242.0495 42.2 323
  243.0212 19.3 147
  258.0445 34.6 264
  273.0676 26.4 202
  301.0629 19.5 149
//