MassBank Record: MSBNK-MSSJ-MSJ02927
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
//