ACCESSION: MSBNK-Athens_Univ-AU233505
RECORD_TITLE: Tepraloxydim; LC-ESI-QTOF; MS2; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 7.313 min
AC$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$SPLASH: splash10-02ga-0900000000-b290532f9a222c2469cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
111.0443 C6H7O2+ 3 111.0441 1.91
115.0535 C9H7+ 2 115.0542 -6.56
116.0599 C3H13ClO2+ 2 116.0599 0.41
117.0565 C8H7N+ 3 117.0573 -7.21
117.0688 C9H9+ 2 117.0699 -8.79
118.0659 C8H8N+ 1 118.0651 6.51
119.0496 C5H10ClN+ 3 119.0496 -0.44
119.0711 C2H14ClNO2+ 3 119.0708 3.12
119.085 C9H11+ 2 119.0855 -4.73
120.0436 C7H6NO+ 3 120.0444 -6.81
120.0793 C2H15ClNO2+ 3 120.0786 5.59
121.0637 C2H14ClO3+ 3 121.0626 8.89
122.0594 C7H8NO+ 3 122.06 -5.14
122.0971 C8H12N+ 2 122.0964 5.72
123.0429 CH12ClO4+ 3 123.0419 8.45
123.0677 C7H9NO+ 3 123.0679 -1.6
123.0801 C8H11O+ 3 123.0804 -3.17
124.0381 ClH11NO4+ 2 124.0371 8.21
124.0747 C7H10NO+ 3 124.0757 -7.88
126.0531 ClH13NO4+ 2 126.0528 2.95
128.0606 C4H13ClO2+ 2 128.0599 5.5
129.0687 C4H14ClO2+ 2 129.0677 7.77
130.0642 C9H8N+ 3 130.0651 -7.34
130.0753 C4H15ClO2+ 2 130.0755 -1.63
131.0477 C3H12ClO3+ 3 131.0469 5.4
131.0742 C9H9N+ 1 131.073 9.7
131.0843 C4H16ClO2+ 2 131.0833 7.73
132.044 C8H6NO+ 3 132.0444 -3
132.0801 C9H10N+ 3 132.0808 -5.44
133.0509 C2H12ClNO3+ 3 133.05 6.95
133.0641 C9H9O+ 3 133.0648 -5.09
133.0858 C6H13O3+ 3 133.0859 -0.92
133.1006 C10H13+ 2 133.1012 -4.44
134.0586 C2H13ClNO3+ 3 134.0578 5.69
134.0955 C9H12N+ 3 134.0964 -7.03
135.0429 C2H12ClO4+ 3 135.0419 7.38
135.0798 C9H11O+ 3 135.0804 -4.67
136.0381 CH11ClNO4+ 2 136.0371 7.4
136.0745 C8H10NO+ 3 136.0757 -8.7
137.0583 C2H14ClO4+ 3 137.0575 5.55
137.0811 C7[13]CH10NO+ 1 137.0796 11.32
138.0536 CH13ClNO4+ 2 138.0528 5.94
138.0901 C2H17ClNO3+ 3 138.0891 6.86
139.0614 CH14ClNO4+ 2 139.0606 5.82
139.0936 C5H15O4+ 2 139.0965 -20.46
140.0684 CH15ClNO4+ 2 140.0684 -0.27
141.0691 C11H9+ 2 141.0699 -5.38
142.0485 C6H8NO3+ 1 142.0499 -9.44
142.0642 C10H8N+ 3 142.0651 -6.53
142.0755 C5H15ClO2+ 2 142.0755 -0.24
143.0704 C7H11O3+ 3 143.0703 1.03
143.0847 C11H11+ 2 143.0855 -5.87
144.0539 C4H13ClO3+ 3 144.0548 -5.95
144.0789 C4H15ClNO2+ 3 144.0786 2.54
144.0895 C5H17ClO2+ 1 144.0912 -11.78
145.0622 C4H14ClO3+ 3 145.0626 -2.94
145.0874 C4H16ClNO2+ 3 145.0864 6.92
145.0984 C5H18ClO2+ 2 145.099 -3.85
146.0587 C3H13ClNO3+ 3 146.0578 5.82
146.0948 C4H17ClNO2+ 3 146.0942 4.18
147.0425 C3H12ClO4+ 3 147.0419 4.59
147.0652 C6H11O4+ 3 147.0652 -0.13
147.0802 C10H11O+ 3 147.0804 -1.55
147.1031 C4H18ClNO2+ 3 147.1021 6.9
148.0384 C8H6NO2+ 2 148.0393 -6.04
148.0742 C9H10NO+ 3 148.0757 -10.12
148.1109 C4H19ClNO2+ 3 148.1099 6.9
149.0581 C9H9O2+ 3 149.0597 -10.83
149.0793 C8[13]CH10NO+ 1 149.0796 -1.82
150.0604 C8[13]CH9O2+ 1 150.0636 -21.41
150.0891 C3H17ClNO3+ 3 150.0891 -0.21
151.0317 C9H8Cl+ 1 151.0309 5.43
151.0611 C2H14ClNO4+ 2 151.0606 3.33
152.0698 C8H10NO2+ 2 152.0706 -5.59
153.0695 C12H9+ 2 153.0699 -2.67
154.0761 C6H15ClO2+ 2 154.0755 3.59
155.06 C9H12Cl+ 2 155.0622 -13.99
156.0779 C8H12O3+ 3 156.0781 -1.11
157.0646 C11H9O+ 3 157.0648 -1.29
157.0859 C8H13O3+ 3 157.0859 -0.07
158.0711 C5H15ClO3+ 3 158.0704 4.06
158.0954 C11H12N+ 3 158.0964 -6.26
159.0669 C10H9NO+ 3 159.0679 -5.86
159.0788 C5H16ClO3+ 3 159.0782 3.77
159.1061 C11H13N+ 1 159.1043 11.4
160.0498 C4H13ClO4+ 3 160.0497 0.88
160.0745 C4H15ClNO3+ 3 160.0735 6.21
160.1107 C5H19ClNO2+ 3 160.1099 5.31
161.0581 C7H12ClNO+ 3 161.0602 -13.18
161.0831 C10H11NO+ 3 161.0835 -2.68
161.0939 C5H18ClO3+ 3 161.0939 -0.19
162.054 C9H8NO2+ 2 162.055 -5.6
162.0904 C10H12NO+ 3 162.0913 -6.06
163.0618 C7H12[37]ClNO+ 1 163.0578 24.63
163.0975 C4H18ClNO3+ 3 163.097 3.29
164.0694 C9H10NO2+ 2 164.0706 -7.59
164.1061 C10H14NO+ 3 164.107 -5.59
165.0731 C8[13]CH10NO2+ 1 165.0745 -8.61
166.0847 C9H12NO2+ 2 166.0863 -9.6
167.0894 C8[13]CH12NO2+ 1 167.0902 -4.77
170.0946 C6H17ClNO2+ 3 170.0942 1.94
171.0866 C8H13NO3+ 1 171.089 -13.99
171.0999 C9H15O3+ 2 171.1016 -9.58
172.0775 C11H10NO+ 2 172.0757 10.56
172.1099 C6H19ClNO2+ 3 172.1099 0.16
173.0811 C5H16ClNO3+ 3 173.0813 -1.4
173.0945 C6H18ClO3+ 3 173.0939 3.2
174.0903 C11H12NO+ 3 174.0913 -5.75
175.0693 C5H16ClO4+ 1 175.0732 -21.89
175.0991 C11H13NO+ 3 175.0992 -0.21
176.0701 C10H10NO2+ 2 176.0706 -2.6
176.1068 C11H14NO+ 3 176.107 -1.32
177.0906 C11H13O2+ 3 177.091 -2.12
177.1084 C8H17O4+ 3 177.1121 -20.92
178.1205 C5H21ClNO3+ 3 178.1204 0.56
180.1387 C11H18NO+ 3 180.1383 2.51
188.1081 C12H14NO+ 3 188.107 5.92
190.0861 C11H12NO2+ 2 190.0863 -0.76
190.122 C12H16NO+ 3 190.1226 -3.21
192.1002 C5H19ClNO4+ 2 192.0997 2.57
192.1356 C9H20O4+ 3 192.1356 -0.31
194.1147 C5H21ClNO4+ 2 194.1154 -3.16
202.086 C12H12NO2+ 2 202.0863 -1.15
204.1379 C13H18NO+ 3 204.1383 -1.73
206.1152 C6H21ClNO4+ 2 206.1154 -0.84
206.1502 C10H22O4+ 3 206.1513 -5.15
208.132 C6H23ClNO4+ 2 208.131 4.96
222.1509 C13H20NO2+ 2 222.1489 9.07
234.1492 C14H20NO2+ 2 234.1489 1.36
250.1445 C14H20NO3+ 2 250.1438 2.86
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
111.0443 300 21
115.0535 1596 115
116.0599 380 27
117.0565 864 62
117.0688 1788 129
118.0659 976 70
119.0496 612 44
119.0711 412 29
119.085 824 59
120.0436 1320 95
120.0793 1072 77
121.0637 10688 772
122.0594 2280 164
122.0971 308 22
123.0429 516 37
123.0677 584 42
123.0801 512 37
124.0381 2316 167
124.0747 1544 111
126.0531 332 23
128.0606 2328 168
129.0687 1956 141
130.0642 1616 116
130.0753 684 49
131.0477 1004 72
131.0742 768 55
131.0843 2000 144
132.044 1220 88
132.0801 2012 145
133.0509 500 36
133.0641 1000 72
133.0858 692 50
133.1006 876 63
134.0586 1912 138
134.0955 1444 104
135.0429 488 35
135.0798 860 62
136.0381 2764 199
136.0745 7224 522
137.0583 1116 80
137.0811 1000 72
138.0536 1216 87
138.0901 6264 452
139.0614 780 56
139.0936 944 68
140.0684 524 37
141.0691 1212 87
142.0485 1460 105
142.0642 380 27
142.0755 728 52
143.0704 732 52
143.0847 948 68
144.0539 472 34
144.0789 1292 93
144.0895 644 46
145.0622 1120 80
145.0874 704 50
145.0984 520 37
146.0587 2256 163
146.0948 1204 87
147.0425 2224 160
147.0652 1228 88
147.0802 1020 73
147.1031 360 26
148.0384 1604 115
148.0742 4296 310
148.1109 568 41
149.0581 11856 856
149.0793 676 48
150.0604 1408 101
150.0891 1008 72
151.0317 1976 142
151.0611 320 23
152.0698 940 67
153.0695 548 39
154.0761 388 28
155.06 416 30
156.0779 576 41
157.0646 408 29
157.0859 524 37
158.0711 376 27
158.0954 552 39
159.0669 328 23
159.0788 820 59
159.1061 360 26
160.0498 424 30
160.0745 2788 201
160.1107 960 69
161.0581 904 65
161.0831 720 52
161.0939 680 49
162.054 1368 98
162.0904 1416 102
163.0618 404 29
163.0975 376 27
164.0694 5468 395
164.1061 536 38
165.0731 564 40
166.0847 13824 999
167.0894 1520 109
170.0946 440 31
171.0866 332 23
171.0999 308 22
172.0775 356 25
172.1099 528 38
173.0811 324 23
173.0945 328 23
174.0903 1044 75
175.0693 388 28
175.0991 404 29
176.0701 904 65
176.1068 692 50
177.0906 420 30
177.1084 384 27
178.1205 308 22
180.1387 340 24
188.1081 536 38
190.0861 608 43
190.122 304 21
192.1002 300 21
192.1356 368 26
194.1147 396 28
202.086 320 23
204.1379 312 22
206.1152 324 23
206.1502 316 22
208.132 380 27
222.1509 408 29
234.1492 1620 117
250.1445 620 44
//
