ACCESSION: MSBNK-MSSJ-MSJ02927
RECORD_TITLE: Fenoxaprop-ethyl; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 60V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-0ftf-7900000000-b4efa3c295a47d02c460
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  43.0176 119 [C2H4O-H]+ 43.017841 0(5.6) O=CC True
  45.0333 47 [C2H6O-H]+ 45.033493 0(4.28) OCC True
  55.0176 39 [C3H6O-3H]+ 55.017843 0(4.41) O=CCC True
  75.0226 103 [C6H6-3H]+ 75.022928 0(4.37) C=1C=CC=CC1 True
  77.0384 701 [C6H6-H]+ 77.038578 0(2.31) C=1C=CC=CC1 True
  79.054 75 [C6H6+H]+ 79.054228 0(2.88) C=1C=CC=CC1 True
  92.0255 108 [C6H6O-2H]+ 92.025664 0(1.78) OC=1C=CC=CC1 False
  94.041 90 [C6H6O]+ 94.041314 0(3.34) OC=1C=CC=CC1 False
  119.049 107 [C8H10O-3H]+ 119.049142 0(1.19) O(C=1C=CC=CC1)CC True
  121.0645 275 [C8H10O-H]+ 121.064792 0(2.41) O(C=1C=CC=CC1)CC True
  125.0024 63 [C6H6ClN-2H]+ 125.002676 0(2.21) ClC1=CC=C(N)C=C1 False
  139.9895 224 [C6H6ClNO-3H]+ 139.98977 0(1.93) ClC1=CC=C(N)C(O)=C1 True
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  39.0226 9.0 59
  43.0176 18.2 119
  45.0333 7.1 47
  53.0384 7.2 47
  55.0176 5.9 39
  65.0383 43.3 284
  75.0226 15.7 103
  77.0384 107.0 701
  79.054 11.4 75
  91.0539 152.4 999
  92.0255 16.5 108
  93.0696 29.1 191
  94.041 13.7 90
  95.0489 10.5 69
  103.054 100.4 658
  105.0443 11.0 72
  111.9946 9.5 62
  119.049 16.4 107
  121.0645 42.0 275
  125.0024 9.6 63
  138.0462 12.5 82
  139.9895 34.2 224
  153.0572 24.7 162
  154.0652 20.7 135
  164.0493 65.5 429
  165.0571 69.9 458
  173.0152 17.1 112
  174.0104 22.0 144
  180.0807 16.7 110
  182.0598 18.0 118
  188.0262 19.7 129
  216.0211 18.9 124
//