ACCESSION: MSBNK-Athens_Univ-AU233506
RECORD_TITLE: Tepraloxydim; LC-ESI-QTOF; MS2; CE: Ramp 22.4-33.7 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 Ramp 22.4-33.7 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$CHROMATOGRAPHY: RETENTION_TIME 7.319 min
AC$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 342.1473
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$SPLASH: splash10-0uxr-1950000000-8564b7eebee87ca50456
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 2 55.0178 -1.64
55.0537 C4H7+ 1 55.0542 -9.74
56.0488 C3H6N+ 1 56.0495 -12.03
57.0337 C3H5O+ 2 57.0335 3.57
57.0707 C4H9+ 1 57.0699 13.61
58.0649 C3H8N+ 1 58.0651 -3.03
67.0541 C5H7+ 1 67.0542 -2.55
68.0486 C4H6N+ 1 68.0495 -12.86
69.0334 C4H5O+ 2 69.0335 -1.61
69.0695 C5H9+ 1 69.0699 -6.08
70.0646 C4H8N+ 1 70.0651 -7.01
71.0485 C4H7O+ 2 71.0491 -8.73
71.0726 C4H9N+ 1 71.073 -4.43
72.0448 C3H6NO+ 1 72.0444 5.21
72.0805 C4H10N+ 1 72.0808 -3.34
74.9992 C3H4Cl+ 1 74.9996 -4.82
76.9964 C3H4[37]Cl+ 1 76.9972 -10.82
79.0539 C6H7+ 2 79.0542 -3.55
81.0326 C5H5O+ 2 81.0335 -10.39
81.07 C6H9+ 1 81.0699 2.09
82.0648 C5H8N+ 1 82.0651 -4.5
83.0492 C5H7O+ 2 83.0491 0.75
84.0452 C4H6NO+ 1 84.0444 9.7
85.0645 C5H9O+ 2 85.0648 -3.69
91.0546 C7H7+ 1 91.0542 4.52
93.0702 C7H9+ 1 93.0699 3.74
94.0651 C6H8N+ 2 94.0651 0.01
95.0497 C3H10ClN+ 2 95.0496 0.91
95.086 C7H11+ 1 95.0855 5.45
96.0447 C5H6NO+ 1 96.0444 3.07
96.0808 C6H10N+ 2 96.0808 0.75
98.0599 C5H8NO+ 1 98.06 -1.37
105.0697 C8H9+ 2 105.0699 -1.73
107.0867 C8H11+ 1 107.0855 10.53
108.0811 C7H10N+ 2 108.0808 3.06
109.0654 C4H12ClN+ 2 109.0653 1
110.0606 C6H8NO+ 2 110.06 4.74
113.0844 C6H11NO+ 1 113.0835 7.52
114.0911 C6H12NO+ 3 114.0913 -2.29
115.0534 C9H7+ 2 115.0542 -7.01
117.0695 C9H9+ 2 117.0699 -3.34
119.0487 C8H7O+ 3 119.0491 -3.47
119.0851 C9H11+ 2 119.0855 -3.74
120.0438 C7H6NO+ 3 120.0444 -5
120.0807 C8H10N+ 3 120.0808 -0.3
121.0642 C8H9O+ 3 121.0648 -5.05
121.1004 C9H13+ 2 121.1012 -6.32
122.0588 CH13ClNO3+ 3 122.0578 7.89
123.0438 C7H7O2+ 3 123.0441 -2.02
123.0795 C8H11O+ 3 123.0804 -7.73
124.0384 C6H6NO2+ 2 124.0393 -7.16
124.075 C7H10NO+ 3 124.0757 -5.73
126.0549 C6H8NO2+ 2 126.055 -0.4
128.0606 C4H13ClO2+ 2 128.0599 5.74
129.0682 C4H14ClO2+ 2 129.0677 4.09
130.0642 C9H8N+ 3 130.0651 -6.99
131.0852 C10H11+ 2 131.0855 -2.4
132.0795 C3H15ClNO2+ 3 132.0786 6.72
133.0649 C9H9O+ 3 133.0648 1.01
133.1002 C10H13+ 2 133.1012 -7.56
134.059 C8H8NO+ 3 134.06 -7.75
134.0954 C9H12N+ 3 134.0964 -7.73
135.0797 C9H11O+ 3 135.0804 -5.28
136.0393 C7H6NO2+ 2 136.0393 -0.36
136.0753 C8H10NO+ 3 136.0757 -2.98
137.0587 C8H9O2+ 3 137.0597 -7.4
137.0816 C7[13]CH10NO+ 1 137.0796 14.34
138.0539 C7H8NO2+ 2 138.055 -7.66
138.0908 C5H14O4+ 3 138.0887 15.48
139.0617 CH14ClNO4+ 2 139.0606 7.88
139.0748 C2H16ClO4+ 3 139.0732 11.8
139.093 C4[13]CH14O4+ 1 139.0926 3.08
140.0699 C7H10NO2+ 2 140.0706 -4.75
141.0699 C2H16[37]ClO4+ 1 141.0708 -5.83
142.0495 C6H8NO3+ 1 142.0499 -2.72
143.0711 C4H14ClNO2+ 3 143.0708 2.66
143.0849 C11H11+ 2 143.0855 -4.47
144.0804 C10H10N+ 3 144.0808 -2.66
144.0902 C5H17ClO2+ 2 144.0912 -6.7
145.0647 C10H9O+ 3 145.0648 -0.94
145.0869 C4H16ClNO2+ 3 145.0864 3.56
145.1003 C11H13+ 2 145.1012 -5.97
146.0603 C9H8NO+ 3 146.06 1.87
146.0951 C4H17ClNO2+ 3 146.0942 5.77
147.0426 C3H12ClO4+ 3 147.0419 4.76
147.0672 C9H9NO+ 3 147.0679 -4.42
147.0804 C7H14ClN+ 3 147.0809 -3.89
147.1156 C5H20ClO2+ 2 147.1146 6.85
148.0392 C8H6NO2+ 2 148.0393 -0.62
148.0743 C3H15ClNO3+ 3 148.0735 5.57
148.1109 C4H19ClNO2+ 3 148.1099 6.94
149.0594 C9H9O2+ 3 149.0597 -1.83
149.0809 C7H14[37]ClN+ 1 149.0785 15.66
149.0963 C10H13O+ 3 149.0961 1.17
150.0618 C3H15ClO4+ 1 150.0653 -23.59
150.0903 C9H12NO+ 3 150.0913 -6.64
151.0317 C9H8Cl+ 1 151.0309 5.08
152.0695 C8H10NO2+ 2 152.0706 -6.95
153.0754 C2H16ClNO4+ 2 153.0762 -5.64
156.0646 C7H10NO3+ 1 156.0655 -6.11
157.1003 C12H13+ 2 157.1012 -5.6
158.0952 C5H17ClNO2+ 3 158.0942 6.1
159.0801 C11H11O+ 3 159.0804 -2.15
159.1154 C6H20ClO2+ 2 159.1146 4.92
160.0747 C10H10NO+ 3 160.0757 -6.3
160.1109 C5H19ClNO2+ 3 160.1099 6.53
161.0593 C10H9O2+ 3 161.0597 -2.72
161.0796 C9[13]CH10NO+ 1 161.0796 0.31
161.0944 C5H18ClO3+ 3 161.0939 2.95
162.0551 C9H8NO2+ 2 162.055 0.68
162.091 C10H12NO+ 3 162.0913 -2.28
162.1262 C5H21ClNO2+ 3 162.1255 4.38
163.0636 C9H9NO2+ 2 163.0628 5.2
163.0736 C4H16ClO4+ 3 163.0732 2.48
163.1108 C11H15O+ 3 163.1117 -6.07
164.0698 C9H10NO2+ 2 164.0706 -4.87
165.0738 C8[13]CH10NO2+ 1 165.0745 -4.34
165.0894 C4H18ClO4+ 3 165.0888 3.38
166.0857 C3H17ClNO4+ 2 166.0841 9.65
167.0894 C3H18ClNO4+ 2 167.0919 -14.71
168.089 C3H17ClNO3[18]O+ 1 168.0889 0.94
169.1002 C13H13+ 2 169.1012 -5.66
170.0969 C12H12N+ 3 170.0964 2.8
171.0791 C6H16ClO3+ 3 171.0782 5.02
171.1048 C12H13N+ 3 171.1043 3.02
171.114 C7H20ClO2+ 2 171.1146 -3.45
172.1113 C12H14N+ 3 172.1121 -4.28
173.0952 C9H16ClN+ 3 173.0966 -7.76
174.0906 C11H12NO+ 3 174.0913 -4.38
174.1263 C6H21ClNO2+ 3 174.1255 4.18
175.0746 C11H11O2+ 3 175.0754 -4.13
175.0968 C9H16[37]ClN+ 1 175.0942 15.2
175.1111 C12H15O+ 3 175.1117 -3.83
176.07 C10H10NO2+ 2 176.0706 -3.2
176.1061 C11H14NO+ 3 176.107 -5.18
176.142 C6H23ClNO2+ 3 176.1412 4.77
177.0749 C4H16ClNO4+ 2 177.0762 -7.51
177.0894 C5H18ClO4+ 3 177.0888 3.45
177.1117 C10[13]CH14NO+ 1 177.1109 4.6
177.1277 C9H20ClN+ 3 177.1279 -1
178.0843 C4H17ClNO4+ 2 178.0841 1.45
178.1215 C5H21ClNO3+ 3 178.1204 5.72
179.0913 C4H18ClNO4+ 2 179.0919 -3.43
180.1043 C10H14NO2+ 1 180.1019 13.48
180.1377 C11H18NO+ 3 180.1383 -3.37
181.0865 C7H16ClNO2+ 3 181.0864 0.36
186.0898 C6H17ClNO3+ 3 186.0891 3.69
186.1277 C13H16N+ 3 186.1277 0.08
187.111 C13H15O+ 3 187.1117 -3.84
188.1064 C12H14NO+ 3 188.107 -2.95
189.0898 C6H18ClO4+ 3 189.0888 5.02
189.1153 C11[13]CH14NO+ 1 189.1109 23.47
190.0861 C11H12NO2+ 2 190.0863 -0.97
190.1218 C12H16NO+ 3 190.1226 -4.39
191.1078 C9H18ClNO+ 3 191.1071 3.63
192.0994 C5H19ClNO4+ 2 192.0997 -1.77
192.1383 C12H18NO+ 3 192.1383 -0.12
194.1176 C11H16NO2+ 2 194.1176 0.43
194.1525 C6H25ClNO3+ 3 194.1517 3.85
202.1213 C7H21ClNO3+ 3 202.1204 4.25
204.102 C12H14NO2+ 2 204.1019 0.45
204.1382 C13H18NO+ 3 204.1383 -0.58
205.0866 C9H16ClNO2+ 3 205.0864 0.72
205.122 C10H20ClNO+ 3 205.1228 -4.09
205.1409 C12[13]CH18NO+ 1 205.1422 -6.13
206.1177 C12H16NO2+ 2 206.1176 0.52
207.1237 C10H20[37]ClNO+ 1 207.1204 16.01
208.1328 C12H18NO2+ 2 208.1332 -2.12
209.1364 C11[13]CH18NO2+ 1 209.1371 -3.38
210.1484 C12H20NO2+ 2 210.1489 -2.26
214.1227 C14H16NO+ 3 214.1226 0.36
215.106 C14H15O2+ 3 215.1067 -3.19
220.1321 C13H18NO2+ 2 220.1332 -4.95
222.112 C12H16NO3+ 2 222.1125 -2.11
222.1489 C13H20NO2+ 2 222.1489 0.01
223.1167 C11[13]CH16NO3+ 1 223.1164 1.52
223.1316 C13H19O3+ 3 223.1329 -5.66
223.153 C12[13]CH20NO2+ 1 223.1528 0.89
224.1299 C12H18NO3+ 2 224.1281 7.87
224.1629 C13H22NO2+ 1 224.1645 -7.17
232.1327 C14H18NO2+ 2 232.1332 -2.33
233.1169 C14H17O3+ 3 233.1172 -1.32
233.1351 C13[13]CH18NO2+ 1 233.1371 -8.74
234.148 C14H20NO2+ 2 234.1489 -3.73
235.1336 C11H22ClNO2+ 3 235.1334 1.03
235.1522 C13[13]CH20NO2+ 1 235.1528 -2.58
250.1441 C14H20NO3+ 2 250.1438 1.5
251.1491 C13[13]CH20NO3+ 1 251.1477 5.74
252.1586 C14H22NO3+ 2 252.1594 -3.2
253.1638 C13[13]CH22NO3+ 1 253.1633 1.99
288.1597 C17H22NO3+ 1 288.1594 0.9
342.147 C17H25ClNO4+ 1 342.1467 1.02
344.1463 C17H25[37]ClNO4+ 1 344.1443 5.82
PK$NUM_PEAK: 193
PK$PEAK: m/z int. rel.int.
55.0178 828 8
55.0537 1628 16
56.0488 764 7
57.0337 552 5
57.0707 840 8
58.0649 620 6
67.0541 4524 45
68.0486 676 6
69.0334 540 5
69.0695 1436 14
70.0646 1544 15
71.0485 628 6
71.0726 688 6
72.0448 1624 16
72.0805 760 7
74.9992 3808 37
76.9964 1292 12
79.0539 1972 19
81.0326 612 6
81.07 2400 23
82.0648 1156 11
83.0492 4728 47
84.0452 636 6
85.0645 972 9
91.0546 1804 17
93.0702 4092 40
94.0651 1260 12
95.0497 1160 11
95.086 792 7
96.0447 5060 50
96.0808 524 5
98.0599 4920 49
105.0697 756 7
107.0867 872 8
108.0811 588 5
109.0654 660 6
110.0606 2700 26
113.0844 540 5
114.0911 892 8
115.0534 704 7
117.0695 1520 15
119.0487 616 6
119.0851 3300 32
120.0438 736 7
120.0807 1120 11
121.0642 5664 56
121.1004 540 5
122.0588 3016 30
123.0438 648 6
123.0795 848 8
124.0384 2000 19
124.075 1408 14
126.0549 1280 12
128.0606 820 8
129.0682 1168 11
130.0642 776 7
131.0852 2720 27
132.0795 1920 19
133.0649 1928 19
133.1002 2180 21
134.059 1900 18
134.0954 992 9
135.0797 4024 40
136.0393 4516 45
136.0753 11408 113
137.0587 2796 27
137.0816 1548 15
138.0539 2736 27
138.0908 14348 143
139.0617 3300 32
139.0748 2428 24
139.093 1044 10
140.0699 3212 32
141.0699 756 7
142.0495 1464 14
143.0711 592 5
143.0849 1636 16
144.0804 1516 15
144.0902 508 5
145.0647 1344 13
145.0869 540 5
145.1003 2996 29
146.0603 1716 17
146.0951 1216 12
147.0426 1592 15
147.0672 1260 12
147.0804 2428 24
147.1156 748 7
148.0392 1732 17
148.0743 5496 54
148.1109 1852 18
149.0594 6456 64
149.0809 892 8
149.0963 1216 12
150.0618 1064 10
150.0903 2268 22
151.0317 4204 41
152.0695 2228 22
153.0754 796 7
156.0646 740 7
157.1003 644 6
158.0952 2112 21
159.0801 1788 17
159.1154 2028 20
160.0747 7500 74
160.1109 2140 21
161.0593 1928 19
161.0796 1116 11
161.0944 2820 28
162.0551 2268 22
162.091 2188 21
162.1262 916 9
163.0636 864 8
163.0736 1296 12
163.1108 1296 12
164.0698 23536 234
165.0738 2616 26
165.0894 1712 17
166.0857 100168 999
167.0894 9324 92
168.089 740 7
169.1002 1420 14
170.0969 732 7
171.0791 804 8
171.1048 508 5
171.114 640 6
172.1113 880 8
173.0952 2160 21
174.0906 1668 16
174.1263 520 5
175.0746 820 8
175.0968 1004 10
175.1111 1040 10
176.07 1424 14
176.1061 3976 39
176.142 688 6
177.0749 680 6
177.0894 1040 10
177.1117 572 5
177.1277 800 7
178.0843 832 8
178.1215 1432 14
179.0913 640 6
180.1043 720 7
180.1377 1256 12
181.0865 676 6
186.0898 2064 20
186.1277 1060 10
187.111 2324 23
188.1064 4412 44
189.0898 1424 14
189.1153 720 7
190.0861 928 9
190.1218 3496 34
191.1078 1672 16
192.0994 1028 10
192.1383 884 8
194.1176 1556 15
194.1525 584 5
202.1213 1184 11
204.102 4156 41
204.1382 5968 59
205.0866 512 5
205.122 3288 32
205.1409 1044 10
206.1177 1844 18
207.1237 896 8
208.1328 6744 67
209.1364 764 7
210.1484 1912 19
214.1227 1196 11
215.106 1092 10
220.1321 784 7
222.112 9248 92
222.1489 27632 275
223.1167 1368 13
223.1316 808 8
223.153 4440 44
224.1299 1032 10
224.1629 2232 22
232.1327 4048 40
233.1169 980 9
233.1351 772 7
234.148 4008 39
235.1336 1624 16
235.1522 800 7
250.1441 89632 893
251.1491 19828 197
252.1586 8064 80
253.1638 1476 14
288.1597 972 9
342.147 1760 17
344.1463 508 5
//
