ACCESSION: MSBNK-Eawag-EQ01089304
RECORD_TITLE: Fenoxaprop-P-ethyl; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10893
CH$NAME: Fenoxaprop-P-ethyl
CH$NAME: Fenoxaprop-ethyl
CH$NAME: ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H16ClNO5
CH$EXACT_MASS: 361.0717003
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: CHEBI
5008
CH$LINK: KEGG
C11024
CH$LINK: PUBCHEM
CID:47938
CH$LINK: INCHIKEY
PQKBPHSEKWERTG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
43609
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.081 min
MS$FOCUSED_ION: BASE_PEAK 362.079
MS$FOCUSED_ION: PRECURSOR_M/Z 362.079
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-006x-5930000000-c3b78bff10055b324334
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 1.38
65.0386 C5H5+ 1 65.0386 0.05
73.0286 C3H5O2+ 2 73.0284 2.9
75.0231 C6H3+ 1 75.0229 2.12
77.0386 C6H5+ 1 77.0386 0.04
79.0541 C6H7+ 1 79.0542 -2.02
81.0336 C5H5O+ 2 81.0335 1.4
91.0542 C7H7+ 1 91.0542 0.08
92.0258 C6H4O+ 2 92.0257 1.18
93.0699 C7H9+ 1 93.0699 -0.24
94.0413 C6H6O+ 1 94.0413 -0.47
95.0491 C6H7O+ 1 95.0491 -0.31
103.0542 C8H7+ 1 103.0542 -0.27
109.0285 C6H5O2+ 2 109.0284 1.2
119.0492 C8H7O+ 2 119.0491 0.64
120.0569 C8H8O+ 2 120.057 -0.71
121.0648 C8H9O+ 2 121.0648 0.16
139.9897 C6H3ClNO+ 2 139.9898 -0.47
154.0057 C10H2O2+ 2 154.0049 4.72
164.05 C12H6N+ 1 164.0495 3.33
165.0576 C12H7N+ 1 165.0573 1.67
166.0057 C8H5ClNO+ 2 166.0054 1.42
167.9847 C7H3ClNO2+ 2 167.9847 0.23
180.0808 C13H10N+ 1 180.0808 -0.02
181.0891 C13H11N+ 1 181.0886 2.79
183.068 C12H9NO+ 1 183.0679 0.7
200.026 C12H7ClN+ 2 200.0262 -0.83
217.0287 C12H8ClNO+ 2 217.0289 -1.06
229.0291 C13H8ClNO+ 2 229.0289 0.95
232.0519 C16H8O2+ 2 232.0519 -0.08
238.0498 C14H8NO3+ 1 238.0499 -0.13
242.0366 C14H9ClNO+ 2 242.0367 -0.53
244.0165 C13H7ClNO2+ 2 244.016 2.08
244.0526 C14H11ClNO+ 2 244.0524 0.86
245.0241 C13H8ClNO2+ 2 245.0238 1.18
260.0476 C14H11ClNO2+ 2 260.0473 1.12
261.0188 C13H8ClNO3+ 2 261.0187 0.19
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
55.0179 453540.9 49
65.0386 1791181.2 197
73.0286 410744.4 45
75.0231 147460.9 16
77.0386 762576.2 83
79.0541 632098.1 69
81.0336 262387.4 28
91.0542 9073317 999
92.0258 584075.1 64
93.0699 2152251.5 236
94.0413 438818.7 48
95.0491 1047870.4 115
103.0542 4875485.5 536
109.0285 378095.8 41
119.0492 5356980 589
120.0569 1904592.1 209
121.0648 8650337 952
139.9897 1254882.2 138
154.0057 219570.7 24
164.05 365000.1 40
165.0576 1344072.8 147
166.0057 331125.2 36
167.9847 1428916.8 157
180.0808 337209.2 37
181.0891 450869.5 49
183.068 481585.6 53
200.026 637675.2 70
217.0287 745063.6 82
229.0291 324529.6 35
232.0519 811398.1 89
238.0498 1052070.8 115
242.0366 1679053.6 184
244.0165 2120357.2 233
244.0526 1227464.1 135
245.0241 356226.4 39
260.0476 1706249.2 187
261.0188 588418.5 64
//
