ACCESSION: MSBNK-Athens_Univ-AU233503
RECORD_TITLE: Tepraloxydim; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 7.304 min
AC$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$SPLASH: splash10-014i-0920000000-788b388d155d77bfef67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0534 C9H7+ 2 115.0542 -6.81
117.0699 C9H9+ 2 117.0699 0
118.0634 C2H13ClNO2+ 3 118.0629 3.97
119.0479 C2H12ClO3+ 3 119.0469 8.38
119.085 C9H11+ 2 119.0855 -4.75
120.0432 CH11ClNO3+ 3 120.0422 8.29
120.0809 C8H10N+ 3 120.0808 0.99
121.0641 C8H9O+ 3 121.0648 -5.52
121.1011 C9H13+ 2 121.1012 -0.33
122.0606 C7H8NO+ 2 122.06 4.19
122.0953 C2H17ClNO2+ 3 122.0942 8.78
123.0445 C4H10ClNO+ 3 123.0445 0.01
123.0787 C2H16ClO3+ 3 123.0782 3.66
124.0382 C6H6NO2+ 2 124.0393 -8.54
124.0747 C7H10NO+ 3 124.0757 -8.02
126.054 C6H8NO2+ 2 126.055 -7.39
128.0605 C4H13ClO2+ 2 128.0599 4.67
129.0698 C10H9+ 2 129.0699 -0.37
130.0644 C9H8N+ 3 130.0651 -5.43
130.0742 C4H15ClO2+ 1 130.0755 -9.93
131.0481 C9H7O+ 3 131.0491 -8.31
131.0842 C4H16ClO2+ 2 131.0833 6.83
132.0799 C9H10N+ 3 132.0808 -6.89
133.0637 C9H9O+ 3 133.0648 -7.83
133.0998 C4H18ClO2+ 2 133.099 5.97
134.0589 C2H13ClNO3+ 3 134.0578 7.72
134.0951 C3H17ClNO2+ 3 134.0942 6.72
135.0797 C9H11O+ 3 135.0804 -5.3
136.0382 CH11ClNO4+ 2 136.0371 7.93
136.0747 C8H10NO+ 3 136.0757 -7.24
137.059 C8H9O2+ 3 137.0597 -4.81
137.0815 C2H16ClNO3+ 3 137.0813 0.95
137.0931 C3H18ClO3+ 2 137.0939 -5.62
138.0541 C7H8NO2+ 2 138.055 -5.83
138.0904 C8H12NO+ 3 138.0913 -6.73
139.0611 CH14ClNO4+ 2 139.0606 4.03
139.0739 C2H16ClO4+ 3 139.0732 5.37
139.0943 C7[13]CH12NO+ 1 139.0952 -6.98
140.0696 C7H10NO2+ 2 140.0706 -7.26
141.0701 C2H16[37]ClO4+ 1 141.0708 -4.94
142.0483 C6H8NO3+ 1 142.0499 -10.7
143.0842 C5H16ClO2+ 2 143.0833 5.89
144.0794 C4H15ClNO2+ 3 144.0786 5.53
145.0634 C4H14ClO3+ 3 145.0626 5.41
145.0875 C10H11N+ 3 145.0886 -7.55
145.1003 C11H13+ 2 145.1012 -6.22
146.0591 C9H8NO+ 3 146.06 -6.35
146.0951 C4H17ClNO2+ 3 146.0942 6.09
147.0434 C9H7O2+ 3 147.0441 -4.69
147.0794 C7H14ClN+ 3 147.0809 -10.68
147.1157 C5H20ClO2+ 2 147.1146 7.3
148.0381 C2H11ClNO4+ 2 148.0371 7
148.0744 C3H15ClNO3+ 3 148.0735 5.99
148.1113 C10H14N+ 3 148.1121 -5.33
149.0587 C9H9O2+ 3 149.0597 -6.41
149.0803 C7H14[37]ClN+ 1 149.0785 12.22
149.0944 C7H16ClN+ 3 149.0966 -14.84
150.089 C3H17ClNO3+ 3 150.0891 -1.16
151.0309 C9H8Cl+ 1 151.0309 -0.06
151.0747 C9H11O2+ 3 151.0754 -4.06
151.0963 C7H16[37]ClN+ 1 151.0942 13.8
152.0696 C8H10NO2+ 2 152.0706 -6.42
153.0735 C2H16ClNO4+ 2 153.0762 -18
154.0787 C12H10+ 2 154.0777 6.33
155.0587 C7H9NO3+ 2 155.0577 6.3
155.083 C6H16ClO2+ 2 155.0833 -2.21
156.0626 C7H10NO3+ 1 156.0655 -18.79
157.0876 C11H11N+ 3 157.0886 -6.64
157.0981 C6H18ClO2+ 2 157.099 -5.39
158.0714 C5H15ClO3+ 3 158.0704 6.16
158.0947 C5H17ClNO2+ 3 158.0942 3.18
159.0791 C5H16ClO3+ 3 159.0782 5.44
159.0999 C8H15O3+ 2 159.1016 -10.65
159.115 C6H20ClO2+ 2 159.1146 2.43
160.0484 C4H13ClO4+ 2 160.0497 -8.27
160.0742 C10H10NO+ 3 160.0757 -9.07
160.1108 C5H19ClNO2+ 3 160.1099 5.76
161.0584 C7H12ClNO+ 3 161.0602 -10.94
161.0808 C9[13]CH10NO+ 1 161.0796 7.25
161.0948 C5H18ClO3+ 3 161.0939 5.54
161.1152 C6H20[37]ClO2+ 1 161.1122 18.59
162.0538 C3H13ClNO4+ 2 162.0528 6.69
162.09 C4H17ClNO3+ 3 162.0891 5.14
162.1261 C5H21ClNO2+ 3 162.1255 3.43
163.0593 C7H12[37]ClNO+ 1 163.0578 9.47
163.0734 C4H16ClO4+ 3 163.0732 1.65
163.0987 C10H13NO+ 3 163.0992 -3.05
163.1098 C5H20ClO3+ 3 163.1095 1.75
164.0693 C9H10NO2+ 2 164.0706 -7.68
164.1056 C4H19ClNO3+ 3 164.1048 4.61
165.0744 C8[13]CH10NO2+ 1 165.0745 -0.82
165.0901 C10H13O2+ 3 165.091 -5.54
166.0852 C9H12NO2+ 2 166.0863 -6.51
167.0888 C8[13]CH12NO2+ 1 167.0902 -8.29
168.0891 C9H12NO[18]O+ 1 168.091 -11.44
169.0999 C7H18ClO2+ 2 169.099 5.36
170.0953 C6H17ClNO2+ 3 170.0942 6.41
171.086 C8H13NO3+ 1 171.089 -17.76
171.1022 C6H18ClNO2+ 3 171.1021 0.65
171.1167 C13H15+ 2 171.1168 -0.83
172.1107 C6H19ClNO2+ 3 172.1099 5.02
173.0943 C6H18ClO3+ 3 173.0939 2.33
174.0913 C11H12NO+ 3 174.0913 -0.03
174.1251 C9H18O3+ 3 174.125 0.07
175.0747 C11H11O2+ 3 175.0754 -3.97
175.0986 C11H13NO+ 3 175.0992 -3.5
175.1093 C6H20ClO3+ 3 175.1095 -1.36
176.0694 C4H15ClNO4+ 2 176.0684 5.84
176.106 C11H14NO+ 3 176.107 -5.4
176.1418 C6H23ClNO2+ 3 176.1412 3.54
177.0909 C11H13O2+ 3 177.091 -0.81
177.1252 C6H22ClO3+ 3 177.1252 0
178.0841 C4H17ClNO4+ 2 178.0841 0.41
178.1213 C5H21ClNO3+ 3 178.1204 4.94
180.1005 C4H19ClNO4+ 2 180.0997 4.31
180.1369 C5H23ClNO3+ 3 180.1361 4.6
181.0854 C10H13O3+ 3 181.0859 -2.77
186.0902 C6H17ClNO3+ 3 186.0891 5.64
186.1287 C13H16N+ 3 186.1277 5.31
187.1105 C7H20ClO3+ 3 187.1095 4.88
188.1066 C12H14NO+ 3 188.107 -2.34
189.0904 C12H13O2+ 3 189.091 -3.36
189.111 C11[13]CH14NO+ 1 189.1109 0.49
189.1277 C10H20ClN+ 3 189.1279 -0.97
190.0844 C5H17ClNO4+ 2 190.0841 1.68
190.1215 C6H21ClNO3+ 3 190.1204 5.31
191.1058 C12H15O2+ 3 191.1067 -4.25
192.1017 C11H14NO2+ 2 192.1019 -1.16
192.1363 C6H23ClNO3+ 3 192.1361 0.95
194.117 C11H16NO2+ 2 194.1176 -2.87
194.1526 C6H25ClNO3+ 3 194.1517 4.59
199.0983 C13H13NO+ 3 199.0992 -4.28
202.1228 C13H16NO+ 3 202.1226 0.79
204.1015 C12H14NO2+ 2 204.1019 -1.91
204.137 C10H20O4+ 3 204.1356 7.02
205.1209 C10H20ClNO+ 3 205.1228 -9.25
205.1383 C9[13]CH20O4+ 1 205.1395 -5.76
206.1198 C12H16NO2+ 2 206.1176 10.9
207.1224 C10H20[37]ClNO+ 1 207.1204 9.46
208.133 C12H18NO2+ 2 208.1332 -0.76
209.1381 C11[13]CH18NO2+ 1 209.1371 4.65
210.1463 C6H25ClNO4+ 2 210.1467 -1.93
214.122 C14H16NO+ 3 214.1226 -3.16
215.1046 C8H20ClO4+ 3 215.1045 0.42
222.1123 C12H16NO3+ 2 222.1125 -0.97
222.1477 C13H20NO2+ 2 222.1489 -5.01
223.1131 C11[13]CH16NO3+ 1 223.1164 -14.61
223.1313 C13H19O3+ 3 223.1329 -7.05
223.1523 C12[13]CH20NO2+ 1 223.1528 -1.98
224.1275 C12H18NO3+ 2 224.1281 -2.9
224.1641 C13H22NO2+ 1 224.1645 -1.73
232.1315 C8H23ClNO4+ 2 232.131 1.95
234.1486 C14H20NO2+ 2 234.1489 -1.23
235.1346 C17H17N+ 3 235.1356 -4.16
235.152 C13[13]CH20NO2+ 1 235.1528 -3.02
250.1431 C14H20NO3+ 2 250.1438 -2.67
251.1474 C13[13]CH20NO3+ 1 251.1477 -0.98
252.1594 C14H22NO3+ 2 252.1594 -0.06
288.1587 C17H22NO3+ 1 288.1594 -2.43
PK$NUM_PEAK: 159
PK$PEAK: m/z int. rel.int.
115.0534 596 5
117.0699 1432 13
118.0634 616 5
119.0479 680 6
119.085 1924 18
120.0432 684 6
120.0809 1168 11
121.0641 6432 61
121.1011 660 6
122.0606 2544 24
122.0953 668 6
123.0445 596 5
123.0787 752 7
124.0382 2336 22
124.0747 1744 16
126.054 776 7
128.0605 1156 11
129.0698 2020 19
130.0644 940 9
130.0742 808 7
131.0481 632 6
131.0842 3884 37
132.0799 2204 21
133.0637 2648 25
133.0998 1940 18
134.0589 2876 27
134.0951 1536 14
135.0797 4328 41
136.0382 5216 50
136.0747 13264 127
137.059 2956 28
137.0815 2392 23
137.0931 620 5
138.0541 3988 38
138.0904 14304 137
139.0611 3588 34
139.0739 2592 24
139.0943 1712 16
140.0696 2616 25
141.0701 1120 10
142.0483 1232 11
143.0842 2528 24
144.0794 1632 15
145.0634 1784 17
145.0875 944 9
145.1003 2824 27
146.0591 2292 22
146.0951 2328 22
147.0434 2448 23
147.0794 3016 29
147.1157 872 8
148.0381 2488 23
148.0744 6896 66
148.1113 2308 22
149.0587 8664 83
149.0803 1208 11
149.0944 1560 15
150.089 2612 25
151.0309 5012 48
151.0747 776 7
151.0963 576 5
152.0696 2396 23
153.0735 736 7
154.0787 688 6
155.0587 572 5
155.083 568 5
156.0626 652 6
157.0876 676 6
157.0981 868 8
158.0714 708 6
158.0947 2444 23
159.0791 2512 24
159.0999 576 5
159.115 2484 23
160.0484 728 7
160.0742 9992 96
160.1108 2580 24
161.0584 2260 21
161.0808 1308 12
161.0948 3892 37
161.1152 520 5
162.0538 2904 27
162.09 3880 37
162.1261 1080 10
163.0593 976 9
163.0734 1600 15
163.0987 728 7
163.1098 1404 13
164.0693 26644 256
164.1056 1628 15
165.0744 3180 30
165.0901 1448 13
166.0852 103844 999
167.0888 9764 93
168.0891 640 6
169.0999 1448 13
170.0953 548 5
171.086 784 7
171.1022 640 6
171.1167 936 9
172.1107 936 9
173.0943 1640 15
174.0913 2056 19
174.1251 544 5
175.0747 972 9
175.0986 1036 9
175.1093 1120 10
176.0694 2436 23
176.106 4244 40
176.1418 712 6
177.0909 1012 9
177.1252 1164 11
178.0841 1384 13
178.1213 1732 16
180.1005 520 5
180.1369 2236 21
181.0854 788 7
186.0902 2608 25
186.1287 832 8
187.1105 2712 26
188.1066 3920 37
189.0904 772 7
189.111 824 7
189.1277 652 6
190.0844 904 8
190.1215 2160 20
191.1058 1032 9
192.1017 1068 10
192.1363 960 9
194.117 1916 18
194.1526 580 5
199.0983 684 6
202.1228 576 5
204.1015 3200 30
204.137 5948 57
205.1209 3336 32
205.1383 584 5
206.1198 2032 19
207.1224 668 6
208.133 6660 64
209.1381 952 9
210.1463 1092 10
214.122 1396 13
215.1046 564 5
222.1123 5280 50
222.1477 18440 177
223.1131 520 5
223.1313 844 8
223.1523 2876 27
224.1275 604 5
224.1641 1876 18
232.1315 2712 26
234.1486 5104 49
235.1346 1016 9
235.152 696 6
250.1431 31144 299
251.1474 6160 59
252.1594 3188 30
288.1587 572 5
//
