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MassBank Record: MSBNK-MSSJ-MSJ02953

(Z)-Dimethomorph; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 40V

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

ACCESSION: MSBNK-MSSJ-MSJ02953
RECORD_TITLE: (Z)-Dimethomorph; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 40V
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$NAME: (Z)-Dimethomorph
CH$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$LINK: CAS 113210-98-3
CH$LINK: CHEMSPIDER 4576347
CH$LINK: INCHIKEY QNBTYORWCCMPQP-JXAWBTAJSA-N
CH$LINK: PUBCHEM CID:5463781

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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 14.7 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$SPLASH: splash10-0uxr-0968000000-6938979c6a7e3a3393a7
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  70.0287 36 [C3H9NO-5H]+ 70.028739 0(0.56) O(C)CCN True
  114.055 56 [C5H9NO2-H]+ 114.054958 0(0.37) O=CN1CCOCC1 True
  242.0494 139 [C15H13ClO-2H]+ 242.049292 0(0.45) ClC1=CC=C(C=C1)C(=C)C=2C=CC=C(OC)C2 False
  258.0443 192 [C15H13ClO2-2H]+ 258.044196 0(0.4) ClC1=CC=C(C=C1)C(=C)C2=CC=C(O)C(OC)=C2 False
  273.0675 449 [C16H15ClO2-H]+ 273.067676 0(0.65) ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2 True
  301.0623 999 [C17H15ClO3-H]+ 301.06261 0(1.03) O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2 True
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  70.0287 17.2 36
  114.055 26.8 56
  138.9944 118.8 248
  165.0544 390.0 815
  242.0494 66.3 139
  258.0443 91.7 192
  273.0675 214.8 449
  301.0623 478.0 999
//

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