ACCESSION: MSBNK-MSSJ-MSJ02926
RECORD_TITLE: Fenoxaprop-ethyl; 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$NAME: Fenoxaprop-ethyl
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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 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$SPLASH: splash10-00kf-5930000000-a51909651546db7ac4b3
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  43.0177 119 [C2H4O-H]+ 43.017841 0(3.28) O=CC True
  75.0226 54 [C6H6-3H]+ 75.022928 0(4.37) C=1C=CC=CC1 True
  77.0383 467 [C6H6-H]+ 77.038578 0(3.6) C=1C=CC=CC1 True
  79.054 69 [C6H6+H]+ 79.054228 0(2.88) C=1C=CC=CC1 True
  92.0254 96 [C6H6O-2H]+ 92.025664 0(2.87) OC=1C=CC=CC1 False
  94.0411 91 [C6H6O]+ 94.041314 0(2.27) OC=1C=CC=CC1 False
  107.0488 67 [C7H8O-H]+ 107.049144 0(3.22) O(C=1C=CC=CC1)C True
  119.0488 342 [C8H10O-3H]+ 119.049142 0(2.87) O(C=1C=CC=CC1)CC True
  121.0644 678 [C8H10O-H]+ 121.064792 0(3.24) O(C=1C=CC=CC1)CC True
  139.9896 309 [C6H6ClNO-3H]+ 139.98977 0(1.22) ClC1=CC=C(N)C(O)=C1 True
  167.9845 132 [C7H4ClNO2-H]+ 167.984684 0(1.09) ClC=1C=CC=2N=C(O)OC2C1 True
  244.0158 278 [C13H8ClNO2-H]+ 244.015979 0(0.74) ClC=1C=CC=2N=C(OC=3C=CC=CC3)OC2C1 True
  260.0473 147 [C14H12ClNO2-H]+ 260.04729 0(0.04) ClC1=CC=C(N=COC2=CC=C(OC)C=C2)C=C1 True
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  43.0177 21.6 119
  65.0383 33.7 186
  75.0226 9.9 54
  77.0383 84.7 467
  79.054 12.5 69
  91.0538 181.1 999
  92.0254 17.4 96
  93.0697 49.2 272
  94.0411 16.5 91
  103.0539 126.1 696
  107.0488 12.1 67
  119.0488 62.0 342
  120.0568 27.6 152
  121.0644 123.0 678
  139.9896 56.1 309
  164.0491 43.0 237
  165.057 94.2 520
  167.9845 24.0 132
  174.0102 18.9 104
  180.0804 18.3 101
  182.0597 31.8 176
  188.0258 25.3 139
  200.0261 35.2 194
  216.0205 37.3 206
  217.0287 37.5 207
  242.0365 38.3 211
  244.0158 50.4 278
  260.0473 26.7 147
//