ACCESSION: MSBNK-MSSJ-MSJ02925
RECORD_TITLE: Fenoxaprop-ethyl; 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$NAME: Fenoxaprop-ethyl
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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 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$SPLASH: splash10-00rf-3690000000-ece1d3826ecbfbbd0bd9
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  43.0176 89 [C2H4O-H]+ 43.017841 0(5.6) O=CC True
  77.0386 231 [C6H6-H]+ 77.038578 0(0.29) C=1C=CC=CC1 True
  94.0412 72 [C6H6O]+ 94.041314 0(1.21) OC=1C=CC=CC1 False
  119.0489 733 [C8H10O-3H]+ 119.049142 0(2.03) O(C=1C=CC=CC1)CC True
  121.0645 999 [C8H10O-H]+ 121.064792 0(2.41) O(C=1C=CC=CC1)CC True
  139.9897 217 [C6H6ClNO-3H]+ 139.98977 0(0.5) ClC1=CC=C(N)C(O)=C1 True
  167.9848 311 [C7H4ClNO2-H]+ 167.984684 0(0.69) ClC=1C=CC=2N=C(O)OC2C1 True
  232.0525 236 [C13H10ClNO+H]+ 232.052366 0(0.58) ClC1=CC=C(N=COC=2C=CC=CC2)C=C1 True
  238.0502 323 [C14H11NO3-3H]+ 238.049875 0(1.37) N1=C(OC2=CC=C(OC)C=C2)OC=3C=CC=CC13 True
  244.016 448 [C13H8ClNO2-H]+ 244.015979 0(0.08) ClC=1C=CC=2N=C(OC=3C=CC=CC3)OC2C1 True
  260.0475 671 [C14H12ClNO2-H]+ 260.04729 0(0.81) ClC1=CC=C(N=COC2=CC=C(OC)C=C2)C=C1 True
  261.0193 301 [C13H8ClNO3]+ 261.018739 0.001(2.15) ClC=1C=CC=2N=C(OC3=CC=C(O)C=C3)OC2C1 False
  270.032 248 [C15H14ClNO2-5H]+ 270.031646 0(1.31) ClC1=CC=C(N=COC2=CC=C(OCC)C=C2)C=C1 True
  288.0422 933 [C15H12ClNO3-H]+ 288.042194 0(0.02) ClC=1C=CC=2N=C(OC3=CC=C(OCC)C=C3)OC2C1 True
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  43.0176 19.5 89
  65.0384 18.2 83
  77.0386 50.7 231
  91.054 200.7 914
  93.0698 48.7 222
  94.0412 15.8 72
  103.0541 125.3 571
  119.0489 161.0 733
  120.0568 58.6 267
  121.0645 219.3 999
  139.9897 47.6 217
  164.0497 17.7 81
  165.0574 61.2 279
  167.9848 68.3 311
  182.0602 25.8 117
  200.0264 31.0 141
  209.0473 26.2 120
  209.083 43.6 199
  216.0212 31.7 145
  217.0293 36.5 166
  232.0525 51.9 236
  238.0502 71.0 323
  242.037 100.0 456
  244.016 98.4 448
  244.0496 47.6 217
  260.0475 147.2 671
  261.0193 66.1 301
  262.0269 34.7 158
  270.032 54.4 248
  288.0422 204.9 933
//