MassBank Record: MSBNK-MSSJ-MSJ02926
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
//