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MassBank Record: MSBNK-MSSJ-MSJ02944

(E)-Dimethomorph; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 20V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MSSJ-MSJ02944
RECORD_TITLE: (E)-Dimethomorph; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 20V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-0f79-0009000000-8f27cf5973ca8120ae60
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  301.0624 773 [C17H15ClO3-H]+ 301.06261 0(0.7) O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2 True
  388.1302 999 [C21H22ClNO4+H]+ 388.131025 0.001(2.13) O=C(C=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2)N3CCOCC3 True
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  301.0624 438.9 773
  388.1302 567.2 999
//

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