ACCESSION: MSBNK-Athens_Univ-AU233504
RECORD_TITLE: Tepraloxydim; LC-ESI-QTOF; MS2; CE: 40 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 7.339 min
AC$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 342.1461
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$SPLASH: splash10-014r-0900000000-7d3cd5f7b24b65147060
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0536 C9H7+ 2 115.0542 -5.8
116.0495 C8H6N+ 3 116.0495 0.2
116.0618 C9H8+ 2 116.0621 -2.11
117.0686 C3H14ClO2+ 2 117.0677 7.51
118.064 C2H13ClNO2+ 3 118.0629 8.71
119.0479 C2H12ClO3+ 3 119.0469 7.87
119.0716 C2H14ClNO2+ 3 119.0708 6.79
119.0843 C3H16ClO2+ 2 119.0833 7.96
120.0434 C7H6NO+ 3 120.0444 -8.16
120.08 C8H10N+ 3 120.0808 -6.81
121.0635 C2H14ClO3+ 3 121.0626 7.82
121.0997 C3H18ClO2+ 2 121.099 5.52
122.0584 CH13ClNO3+ 3 122.0578 4.84
122.0956 C8H12N+ 3 122.0964 -6.77
123.0423 CH12ClO4+ 3 123.0419 3.58
123.0635 C4H11O4+ 2 123.0652 -13.44
123.08 C8H11O+ 3 123.0804 -3.66
124.0381 C6H6NO2+ 2 124.0393 -9.5
124.074 CH15ClNO3+ 3 124.0735 4.32
125.0417 C5[13]CH6NO2+ 1 125.0432 -12.04
125.0781 C4H13O4+ 1 125.0808 -21.66
126.0553 C6H8NO2+ 2 126.055 2.69
128.0606 C4H13ClO2+ 2 128.0599 6.03
129.0682 C4H14ClO2+ 2 129.0677 4.22
130.0635 C3H13ClNO2+ 3 130.0629 4.57
130.0756 C4H15ClO2+ 2 130.0755 0.72
131.0483 C9H7O+ 3 131.0491 -6.32
131.0717 C3H14ClNO2+ 3 131.0708 7.15
131.0848 C10H11+ 2 131.0855 -5.92
132.0425 C2H11ClNO3+ 3 132.0422 2.34
132.0785 C3H15ClNO2+ 3 132.0786 -0.45
133.0512 C8H7NO+ 3 133.0522 -7.46
133.0635 C6H12ClN+ 3 133.0653 -13.62
133.0858 C6H13O3+ 3 133.0859 -1.22
133.1002 C4H18ClO2+ 2 133.099 8.76
134.0587 C2H13ClNO3+ 3 134.0578 6.67
134.0951 C3H17ClNO2+ 3 134.0942 6.18
135.0628 C6H12[37]ClN+ 1 135.0629 -0.57
135.0789 C3H16ClO3+ 3 135.0782 4.69
135.098 C4H18[37]ClO2+ 1 135.0966 10.45
135.1062 C9H13N+ 1 135.1043 14.32
136.0376 C7H6NO2+ 2 136.0393 -12.51
136.074 C2H15ClNO3+ 3 136.0735 3.92
137.0404 C6[13]CH6NO2+ 1 137.0432 -20.64
137.0582 C2H14ClO4+ 3 137.0575 5.3
137.0805 C5H13O4+ 3 137.0808 -2.22
138.0525 CH13ClNO4+ 2 138.0528 -1.92
138.0652 C2H15ClO4+ 3 138.0653 -1.05
138.0899 C8H12NO+ 3 138.0913 -10.73
139.0618 C7H9NO2+ 2 139.0628 -6.92
139.0735 C2H16ClO4+ 3 139.0732 2.13
139.094 C7[13]CH12NO+ 1 139.0952 -8.87
140.0695 CH15ClNO4+ 2 140.0684 7.5
141.069 C11H9+ 2 141.0699 -6.06
142.0489 C6H8NO3+ 1 142.0499 -6.77
142.0638 CH15[37]ClNO4+ 1 142.066 -15.35
142.0772 C11H10+ 2 142.0777 -3.44
143.0715 C4H14ClNO2+ 3 143.0708 5
143.0836 C5H16ClO2+ 2 143.0833 1.79
144.0556 C4H13ClO3+ 3 144.0548 5.64
144.0799 C10H10N+ 3 144.0808 -5.93
145.0629 C4H14ClO3+ 3 145.0626 2.28
145.0995 C5H18ClO2+ 2 145.099 3.38
146.058 C3H13ClNO3+ 3 146.0578 1.27
146.0944 C10H12N+ 3 146.0964 -13.75
147.0424 C3H12ClO4+ 3 147.0419 3.73
147.0665 C3H14ClNO3+ 3 147.0657 5.7
147.0782 C7H14ClN+ 3 147.0809 -18.67
147.1008 C9[13]CH12N+ 1 147.1003 3.07
147.116 C11H15+ 2 147.1168 -5.91
148.037 C2H11ClNO4+ 2 148.0371 -0.48
148.074 C3H15ClNO3+ 3 148.0735 3.69
148.109 C7H16O3+ 3 148.1094 -2.52
149.0578 C9H9O2+ 3 149.0597 -12.9
149.0791 C7H14[37]ClN+ 1 149.0785 3.57
149.0949 C4H18ClO3+ 3 149.0939 6.84
150.0614 C8[13]CH9O2+ 1 150.0636 -14.52
150.0897 C3H17ClNO3+ 3 150.0891 3.51
151.0308 C9H8Cl+ 1 151.0309 -0.88
151.0724 C3H16ClO4+ 3 151.0732 -5.15
152.0333 C8[13]CH8Cl+ 1 152.0348 -9.73
152.069 C2H15ClNO4+ 2 152.0684 3.68
153.0735 C2H16ClNO4+ 2 153.0762 -17.87
154.0753 C6H15ClO2+ 2 154.0755 -1.22
155.0554 C7H9NO3+ 1 155.0577 -14.86
155.0838 C6H16ClO2+ 2 155.0833 3.04
156.0784 C5H15ClNO2+ 3 156.0786 -1.31
157.0624 C5H14ClO3+ 3 157.0626 -1.54
157.0861 C8H13O3+ 3 157.0859 1.46
158.0572 C7H10O4+ 3 158.0574 -1.05
158.0705 C5H15ClO3+ 3 158.0704 0.68
158.0943 C11H12N+ 3 158.0964 -13.16
159.0785 C5H16ClO3+ 3 159.0782 1.45
159.1001 C10[13]CH12N+ 1 159.1003 -1.36
159.1152 C6H20ClO2+ 2 159.1146 3.45
160.047 C4H13ClO4+ 1 160.0497 -16.73
160.0738 C4H15ClNO3+ 3 160.0735 1.82
160.1094 C11H14N+ 3 160.1121 -16.68
161.0573 C7H12ClNO+ 3 161.0602 -17.68
161.0806 C7H13O4+ 3 161.0808 -1.44
161.0936 C8H16ClN+ 3 161.0966 -18.72
161.1149 C10[13]CH14N+ 1 161.116 -6.48
162.0539 C9H8NO2+ 2 162.055 -6.64
162.0901 C4H17ClNO3+ 3 162.0891 6.13
162.126 C5H21ClNO2+ 3 162.1255 2.83
163.061 C7H12[37]ClNO+ 1 163.0578 19.95
163.072 C4H16ClO4+ 3 163.0732 -7.22
163.0943 C8H16[37]ClN+ 1 163.0942 0.82
163.1115 C11H15O+ 3 163.1117 -1.26
164.0688 C9H10NO2+ 2 164.0706 -11.15
165.0732 C8[13]CH10NO2+ 1 165.0745 -8.14
165.0851 C4H18ClO4+ 1 165.0888 -22.67
166.0845 C3H17ClNO4+ 2 166.0841 2.56
167.0886 C13H11+ 2 167.0855 18.39
168.0882 C3H17ClNO3[18]O+ 1 168.0889 -3.64
169.0994 C7H18ClO2+ 2 169.099 2.57
170.0942 C6H17ClNO2+ 3 170.0942 0.05
171.0813 C9H14ClN+ 3 171.0809 2.44
171.1043 C12H13N+ 3 171.1043 0.12
172.1118 C12H14N+ 3 172.1121 -1.72
173.0861 C11H11NO+ 1 173.0835 14.96
174.0899 C5H17ClNO3+ 3 174.0891 4.58
175.0962 C8H15O4+ 3 175.0965 -1.35
175.1103 C6H20ClO3+ 3 175.1095 4.31
176.0697 C10H10NO2+ 2 176.0706 -5.12
176.1056 C5H19ClNO3+ 3 176.1048 4.59
177.0745 C9[13]CH10NO2+ 1 177.0745 0.21
177.089 C5H18ClO4+ 3 177.0888 0.81
177.1079 C9H18ClO+ 2 177.1041 21.6
177.1262 C6H22ClO3+ 3 177.1252 5.74
178.0857 C10H12NO2+ 2 178.0863 -3.26
178.1232 C11H16NO+ 3 178.1226 3
180.1006 C4H19ClNO4+ 2 180.0997 5.01
180.1369 C5H23ClNO3+ 3 180.1361 4.59
181.0871 C7H16ClNO2+ 3 181.0864 4
184.0723 C9H12O4+ 3 184.073 -3.59
186.0898 C6H17ClNO3+ 3 186.0891 3.34
187.0754 C12H11O2+ 3 187.0754 0.28
187.1096 C7H20ClO3+ 3 187.1095 0.25
188.1066 C12H14NO+ 3 188.107 -2.07
189.0885 C6H18ClO4+ 3 189.0888 -1.9
190.0844 C5H17ClNO4+ 2 190.0841 1.83
190.1193 C9H18O4+ 3 190.12 -3.29
191.0914 C5H18ClNO4+ 2 191.0919 -2.6
192.1004 C5H19ClNO4+ 2 192.0997 3.83
192.1366 C6H23ClNO3+ 3 192.1361 2.55
194.1156 C5H21ClNO4+ 2 194.1154 1.02
194.1529 C12H20NO+ 3 194.1539 -5.32
195.1233 C5H22ClNO4+ 2 195.1232 0.8
199.1097 C8H20ClO3+ 3 199.1095 0.71
202.0877 C12H12NO2+ 2 202.0863 6.95
202.1245 C13H16NO+ 3 202.1226 8.97
204.0998 C6H19ClNO4+ 2 204.0997 0.67
204.1355 C10H20O4+ 3 204.1356 -0.38
205.122 C13H17O2+ 3 205.1223 -1.68
206.1149 C6H21ClNO4+ 2 206.1154 -2.03
208.1334 C12H18NO2+ 2 208.1332 1.1
222.1122 C12H16NO3+ 2 222.1125 -1.31
222.1477 C13H20NO2+ 2 222.1489 -5.01
223.1539 C12[13]CH20NO2+ 1 223.1528 5.21
224.1248 C12H18NO3+ 3 224.1281 -14.83
232.1347 C14H18NO2+ 2 232.1332 6.57
234.1467 C8H25ClNO4+ 2 234.1467 0.15
235.1496 C7[13]CH25ClNO4+ 1 235.1506 -4.05
250.142 C14H20NO3+ 1 250.1438 -7.22
251.1448 C13[13]CH20NO3+ 1 251.1477 -11.32
PK$NUM_PEAK: 166
PK$PEAK: m/z int. rel.int.
115.0536 1768 37
116.0495 372 7
116.0618 628 13
117.0686 1484 31
118.064 932 19
119.0479 576 12
119.0716 476 9
119.0843 1772 37
120.0434 1492 31
120.08 1944 40
121.0635 8472 177
121.0997 440 9
122.0584 2948 61
122.0956 592 12
123.0423 496 10
123.0635 596 12
123.08 560 11
124.0381 2696 56
124.074 1536 32
125.0417 304 6
125.0781 496 10
126.0553 640 13
128.0606 2140 44
129.0682 1808 37
130.0635 1672 34
130.0756 728 15
131.0483 776 16
131.0717 656 13
131.0848 3568 74
132.0425 856 17
132.0785 2196 45
133.0512 340 7
133.0635 2140 44
133.0858 568 11
133.1002 1324 27
134.0587 2604 54
134.0951 1540 32
135.0628 348 7
135.0789 1828 38
135.098 312 6
135.1062 300 6
136.0376 5012 104
136.074 12584 263
137.0404 432 9
137.0582 2392 50
137.0805 2672 55
138.0525 2344 49
138.0652 756 15
138.0899 12756 266
139.0618 1852 38
139.0735 1156 24
139.094 796 16
140.0695 1196 25
141.069 1252 26
142.0489 1768 37
142.0638 492 10
142.0772 504 10
143.0715 816 17
143.0836 2296 48
144.0556 612 12
144.0799 1328 27
145.0629 1304 27
145.0995 1792 37
146.058 1920 40
146.0944 1816 38
147.0424 2156 45
147.0665 1168 24
147.0782 2160 45
147.1008 300 6
147.116 584 12
148.037 2496 52
148.074 4364 91
148.109 900 18
149.0578 13164 275
149.0791 996 20
149.0949 812 16
150.0614 1360 28
150.0897 1488 31
151.0308 3600 75
151.0724 412 8
152.0333 540 11
152.069 1644 34
153.0735 892 18
154.0753 844 17
155.0554 416 8
155.0838 632 13
156.0784 520 10
157.0624 392 8
157.0861 320 6
158.0572 400 8
158.0705 544 11
158.0943 2120 44
159.0785 1636 34
159.1001 408 8
159.1152 1224 25
160.047 468 9
160.0738 5148 107
160.1094 2192 45
161.0573 1772 37
161.0806 1028 21
161.0936 1392 29
161.1149 432 9
162.0539 2388 49
162.0901 3072 64
162.126 552 11
163.061 836 17
163.072 708 14
163.0943 556 11
163.1115 644 13
164.0688 15064 315
165.0732 1372 28
165.0851 784 16
166.0845 47728 999
167.0886 4776 99
168.0882 416 8
169.0994 468 9
170.0942 824 17
171.0813 516 10
171.1043 500 10
172.1118 436 9
173.0861 684 14
174.0899 1928 40
175.0962 516 10
175.1103 444 9
176.0697 1904 39
176.1056 1900 39
177.0745 304 6
177.089 632 13
177.1079 428 8
177.1262 536 11
178.0857 764 15
178.1232 588 12
180.1006 668 13
180.1369 664 13
181.0871 308 6
184.0723 368 7
186.0898 720 15
187.0754 316 6
187.1096 376 7
188.1066 1016 21
189.0885 420 8
190.0844 752 15
190.1193 628 13
191.0914 416 8
192.1004 552 11
192.1366 560 11
194.1156 732 15
194.1529 332 6
195.1233 312 6
199.1097 300 6
202.0877 316 6
202.1245 304 6
204.0998 724 15
204.1355 1732 36
205.122 684 14
206.1149 544 11
208.1334 1080 22
222.1122 516 10
222.1477 2644 55
223.1539 364 7
224.1248 312 6
232.1347 508 10
234.1467 4168 87
235.1496 620 12
250.142 2840 59
251.1448 304 6
//
