ACCESSION: MSBNK-MSSJ-MSJ02954
RECORD_TITLE: (Z)-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$NAME: (Z)-Dimethomorph
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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 14.7 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$SPLASH: splash10-014u-0891000000-c695ba65ecdf598fa0f2
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  70.0285 69 [C3H9NO-5H]+ 70.028739 0(3.41) O(C)CCN True
  125.0151 126 [C7H7Cl-H]+ 125.015255 0(1.24) ClC1=CC=C(C=C1)C True
  137.0596 95 [C8H10O2-H]+ 137.059711 0(0.81) O(C=1C=CC=CC1OC)C True
  195.0808 81 [C14H14O-3H]+ 195.080438 0(1.86) O(C1=CC=CC(=C1)CC=2C=CC=CC2)C True
  215.026 118 [C13H11ClO-3H]+ 215.025827 0(0.81) ClC1=CC=C(C=C1)CC2=CC=C(O)C=C2 True
  223.0754 125 [C15H14O2-3H]+ 223.075357 0(0.19) OC1=CC=C(C=C1OC)C(=C)C=2C=CC=CC2 True
  227.026 97 [C14H11ClO-3H]+ 227.025827 0(0.76) ClC1=CC=C(C=C1)C(=C)C2=CC=C(O)C=C2 True
  238.0989 160 [C13H16ClNO+H]+ 238.099317 0(1.75) O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC True
  242.0494 401 [C15H13ClO-2H]+ 242.049292 0(0.45) ClC1=CC=C(C=C1)C(=C)C=2C=CC=C(OC)C2 False
  243.021 185 [C14H11ClO2-3H]+ 243.02073 0(1.11) ClC1=CC=C(C=C1)C(=C)C2=CC=C(O)C(O)=C2 True
  258.0444 348 [C15H13ClO2-2H]+ 258.044196 0(0.79) ClC1=CC=C(C=C1)C(=C)C2=CC=C(O)C(OC)=C2 False
  273.068 275 [C16H15ClO2-H]+ 273.067676 0(1.19) ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2 True
  301.063 213 [C17H15ClO3-H]+ 301.06261 0(1.29) 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 23.1 69
  125.0151 42.0 126
  137.0596 31.6 95
  138.9947 116.2 348
  165.0546 333.7 999
  195.0808 26.9 81
  215.026 39.3 118
  223.0754 41.8 125
  227.026 32.4 97
  238.0989 53.5 160
  242.0494 133.8 401
  243.021 61.9 185
  258.0444 116.2 348
  273.068 92.0 275
  301.063 71.3 213
//