ACCESSION: MSBNK-MSSJ-MSJ02924
RECORD_TITLE: Fenoxaprop-ethyl; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 30V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-01w3-0391000000-5b1b01b692d1aa492ef5
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  119.0488 431 [C8H10O-3H]+ 119.049142 0(2.87) O(C=1C=CC=CC1)CC True
  121.0644 489 [C8H10O-H]+ 121.064792 0(3.24) O(C=1C=CC=CC1)CC True
  167.9848 160 [C7H4ClNO2-H]+ 167.984684 0(0.69) ClC=1C=CC=2N=C(O)OC2C1 True
  232.0522 85 [C13H10ClNO+H]+ 232.052366 0(0.72) ClC1=CC=C(N=COC=2C=CC=CC2)C=C1 True
  238.0498 325 [C14H11NO3-3H]+ 238.049875 0(0.31) N1=C(OC2=CC=C(OC)C=C2)OC=3C=CC=CC13 True
  260.0468 593 [C14H12ClNO2-H]+ 260.04729 0(1.89) ClC1=CC=C(N=COC2=CC=C(OC)C=C2)C=C1 True
  261.0189 221 [C13H8ClNO3]+ 261.018739 0(0.62) ClC=1C=CC=2N=C(OC3=CC=C(O)C=C3)OC2C1 False
  270.0316 317 [C15H14ClNO2-5H]+ 270.031646 0(0.17) ClC1=CC=C(N=COC2=CC=C(OCC)C=C2)C=C1 True
  288.0415 999 [C15H12ClNO3-H]+ 288.042194 0.001(2.41) ClC=1C=CC=2N=C(OC3=CC=C(OCC)C=C3)OC2C1 True
  334.0476 165 [C16H12ClNO5+H]+ 334.047682 0(0.24) O=C(O)C(OC1=CC=C(OC2=NC=3C=CC(Cl)=CC3O2)C=C1)C True
  362.0789 349 [C18H16ClNO5+H]+ 362.078993 0(0.26) O=C(OCC)C(OC1=CC=C(OC2=NC=3C=CC(Cl)=CC3O2)C=C1)C True
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  91.054 95.1 197
  93.0696 19.6 41
  103.0541 60.4 125
  119.0488 207.9 431
  120.0567 49.4 102
  121.0644 235.8 489
  167.9848 77.1 160
  209.083 71.4 148
  232.0522 40.9 85
  238.0498 156.8 325
  242.0367 91.5 190
  244.0507 290.1 602
  260.0468 285.9 593
  261.0189 106.5 221
  262.0266 84.2 175
  270.0316 152.9 317
  288.0415 481.7 999
  289.0463 49.3 102
  334.0476 79.7 165
  362.0789 168.3 349
//