ACCESSION: MSBNK-Athens_Univ-AU233502
RECORD_TITLE: Tepraloxydim; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2335
CH$NAME: Tepraloxydim
CH$NAME: Tepraloxydim [ISO]
CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H24ClNO4
CH$EXACT_MASS: 341.1393859
CH$SMILES: [H]\C(Cl)=C(\[H])CON=C(CC)C1=C(O)CC(CC1=O)C1CCOCC1
CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14?
CH$LINK: PUBCHEM
CID:136055781
CH$LINK: INCHIKEY
IOYNQIMAUDJVEI-ZFNPBRLTSA-N
CH$LINK: CHEMSPIDER
38772537
CH$LINK: COMPTOX
DTXSID7034252
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.305 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 342.1466
MS$FOCUSED_ION: PRECURSOR_M/Z 342.1467
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0udi-0490000000-fd0db3e3f5e8ce43d828
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0639 C8H9O+ 3 121.0648 -7.01
131.0843 C4H16ClO2+ 2 131.0833 7.7
133.1004 C10H13+ 2 133.1012 -5.55
135.0785 C3H16ClO3+ 3 135.0782 1.52
136.0384 C7H6NO2+ 2 136.0393 -6.75
136.0744 C2H15ClNO3+ 3 136.0735 6.87
137.0579 C2H14ClO4+ 3 137.0575 3.08
138.0537 CH13ClNO4+ 2 138.0528 6.85
138.0901 C2H17ClNO3+ 3 138.0891 6.93
139.0619 C7H9NO2+ 2 139.0628 -6.61
139.0748 C8H11O2+ 3 139.0754 -4.28
140.0695 CH15ClNO4+ 2 140.0684 7.64
143.0849 C11H11+ 2 143.0855 -4.1
145.0997 C5H18ClO2+ 2 145.099 4.83
146.0965 C10H12N+ 3 146.0964 0.46
147.0794 C10H11O+ 3 147.0804 -6.94
148.075 C9H10NO+ 3 148.0757 -4.75
149.0583 C3H14ClO4+ 3 149.0575 5.44
150.0903 C9H12NO+ 3 150.0913 -7.04
151.0311 C9H8Cl+ 1 151.0309 1.11
152.0699 C8H10NO2+ 2 152.0706 -4.59
158.0954 C11H12N+ 3 158.0964 -6.25
159.0802 C11H11O+ 3 159.0804 -1.67
159.1152 C6H20ClO2+ 2 159.1146 3.74
160.0747 C10H10NO+ 3 160.0757 -6.44
160.1112 C11H14N+ 3 160.1121 -5.61
161.0592 C10H9O2+ 3 161.0597 -3.08
161.0949 C5H18ClO3+ 3 161.0939 6.39
162.0536 C3H13ClNO4+ 2 162.0528 5.35
162.0907 C10H12NO+ 3 162.0913 -4.06
163.0745 C10H11O2+ 3 163.0754 -5.26
164.0692 C9H10NO2+ 2 164.0706 -8.54
165.0739 C8[13]CH10NO2+ 1 165.0745 -3.97
165.0889 C4H18ClO4+ 3 165.0888 0.23
166.085 C9H12NO2+ 2 166.0863 -7.57
167.0882 C8[13]CH12NO2+ 1 167.0902 -11.93
169.1002 C13H13+ 2 169.1012 -5.8
173.0947 C6H18ClO3+ 3 173.0939 4.49
174.0901 C5H17ClNO3+ 3 174.0891 5.4
176.1059 C5H19ClNO3+ 3 176.1048 6.16
178.0854 C10H12NO2+ 2 178.0863 -4.69
186.0905 C12H12NO+ 3 186.0913 -4.39
187.1104 C7H20ClO3+ 3 187.1095 4.56
188.1052 C6H19ClNO3+ 3 188.1048 2.36
190.1208 C6H21ClNO3+ 3 190.1204 1.98
191.1045 C6H20ClO4+ 3 191.1045 0.3
194.1165 C11H16NO2+ 2 194.1176 -5.52
204.1007 C6H19ClNO4+ 2 204.0997 4.94
204.1367 C7H23ClNO3+ 3 204.1361 3.02
205.1211 C10H20ClNO+ 3 205.1228 -8.38
206.119 C12H16NO2+ 2 206.1176 7.18
207.1235 C10H20[37]ClNO+ 1 207.1204 14.83
208.1321 C12H18NO2+ 2 208.1332 -5.25
210.1483 C12H20NO2+ 2 210.1489 -2.76
214.1206 C8H21ClNO3+ 3 214.1204 0.78
215.1054 C8H20ClO4+ 3 215.1045 4.14
222.1119 C12H16NO3+ 2 222.1125 -2.42
222.1481 C13H20NO2+ 2 222.1489 -3.51
223.116 C11[13]CH16NO3+ 1 223.1164 -1.54
223.1321 C13H19O3+ 3 223.1329 -3.39
223.1525 C12[13]CH20NO2+ 1 223.1528 -1.12
224.1273 C12H18NO3+ 2 224.1281 -3.87
224.1631 C13H22NO2+ 1 224.1645 -6.44
232.1324 C14H18NO2+ 2 232.1332 -3.43
233.1178 C11H20ClNO2+ 3 233.1177 0.36
234.148 C14H20NO2+ 2 234.1489 -3.64
235.1327 C14H19O3+ 3 235.1329 -0.71
250.1434 C14H20NO3+ 2 250.1438 -1.33
251.1489 C13[13]CH20NO3+ 1 251.1477 4.99
252.1577 C14H22NO3+ 2 252.1594 -6.92
253.1621 C13[13]CH22NO3+ 1 253.1633 -4.97
288.1594 C17H22NO3+ 1 288.1594 0.01
342.1468 C17H25ClNO4+ 1 342.1467 0.55
343.1499 C16[13]CH25ClNO4+ 1 343.1506 -1.93
344.1444 C17H25[37]ClNO4+ 1 344.1443 0.31
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
121.0639 3696 14
131.0843 2048 8
133.1004 1292 5
135.0785 2988 12
136.0384 2084 8
136.0744 3936 15
137.0579 1936 7
138.0537 2428 9
138.0901 8012 32
139.0619 1376 5
139.0748 2464 9
140.0695 3116 12
143.0849 1676 6
145.0997 3132 12
146.0965 1360 5
147.0794 1980 8
148.075 3676 14
149.0583 2508 10
150.0903 1780 7
151.0311 5308 21
152.0699 1716 6
158.0954 2024 8
159.0802 1376 5
159.1152 1788 7
160.0747 5896 23
160.1112 1980 8
161.0592 2316 9
161.0949 3456 14
162.0536 1580 6
162.0907 2708 10
163.0745 1620 6
164.0692 18784 76
165.0739 1872 7
165.0889 1716 6
166.085 115556 468
167.0882 9332 37
169.1002 1464 5
173.0947 1856 7
174.0901 1744 7
176.1059 4360 17
178.0854 1240 5
186.0905 2932 11
187.1104 3076 12
188.1052 3732 15
190.1208 3780 15
191.1045 1952 7
194.1165 1416 5
204.1007 5768 23
204.1367 8332 33
205.1211 4928 19
206.119 2248 9
207.1235 1588 6
208.1321 9316 37
210.1483 2544 10
214.1206 2184 8
215.1054 2488 10
222.1119 16812 68
222.1481 43732 177
223.116 2360 9
223.1321 3032 12
223.1525 7652 31
224.1273 1440 5
224.1631 4392 17
232.1324 6924 28
233.1178 1920 7
234.148 3228 13
235.1327 3032 12
250.1434 246368 999
251.1489 59476 241
252.1577 32144 130
253.1621 5172 20
288.1594 2404 9
342.1468 9368 37
343.1499 1736 7
344.1444 2536 10
//
