ACCESSION: MSBNK-MSSJ-MSJ02923
RECORD_TITLE: Fenoxaprop-ethyl; 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$NAME: Fenoxaprop-ethyl
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₈H₁₆ClNO₅
CH$EXACT_MASS: 361.0717
CH$SMILES: CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl
CH$IUPAC: InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3
CH$LINK: CAS 66441-23-4
CH$LINK: CHEMSPIDER 43609
CH$LINK: INCHIKEY PQKBPHSEKWERTG-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:47938

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 16.1 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$FOCUSED_ION: PRECURSOR_M/Z 362.078977
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03dr-0089000000-7dc9ac59050c0e6da6f3
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  119.0489 39 [C8H10O-3H]+ 119.049142 0(2.03) O(C=1C=CC=CC1)CC True
  121.0645 53 [C8H10O-H]+ 121.064792 0(2.41) O(C=1C=CC=CC1)CC True
  260.0472 71 [C14H12ClNO2-H]+ 260.04729 0(0.35) ClC1=CC=C(N=COC2=CC=C(OC)C=C2)C=C1 True
  288.0412 888 [C15H12ClNO3-H]+ 288.042194 0.001(3.45) ClC=1C=CC=2N=C(OC3=CC=C(OCC)C=C3)OC2C1 True
  334.0474 109 [C16H12ClNO5+H]+ 334.047682 0(0.84) O=C(O)C(OC1=CC=C(OC2=NC=3C=CC(Cl)=CC3O2)C=C1)C True
  362.0776 999 [C18H16ClNO5+H]+ 362.078993 0.001(3.85) O=C(OCC)C(OC1=CC=C(OC2=NC=3C=CC(Cl)=CC3O2)C=C1)C True
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  119.0489 20.6 39
  121.0645 28.3 53
  244.0519 74.6 141
  260.0472 37.8 71
  288.0412 471.0 888
  334.0474 57.6 109
  362.0776 529.6 999
//