ACCESSION: MSBNK-Eawag-EQ317803
RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Huntscha S, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3178
CH$NAME: Tepraloxydim
CH$NAME: E-Tepraloxydim
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H24ClNO4
CH$EXACT_MASS: 341.13939
CH$SMILES: CC/C(=N\OC\C=C\Cl)/C=1C(=O)CC(CC=1O)C2CCOCC2
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: CAS
149979-41-9
CH$LINK: INCHIKEY
IOYNQIMAUDJVEI-BMVIKAAMSA-N
CH$LINK: CHEMSPIDER
11677300
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 342.1471
MS$FOCUSED_ION: PRECURSOR_M/Z 342.1467
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-014j-3900000000-1cc260dea81aa420bd66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0544 C4H7+ 1 55.0542 3.69
56.0497 C3H6N+ 1 56.0495 3.29
57.0337 C3H5O+ 1 57.0335 4.54
57.07 C4H9+ 1 57.0699 2.34
58.0654 C3H8N+ 1 58.0651 3.86
65.0387 C5H5+ 1 65.0386 1.28
67.0543 C5H7+ 1 67.0542 1.39
68.0495 C4H6N+ 1 68.0495 0.8
69.0335 C4H5O+ 1 69.0335 -0.45
69.0699 C5H9+ 1 69.0699 0.92
70.0652 C4H8N+ 1 70.0651 0.49
71.0491 C4H7O+ 1 71.0491 -0.44
71.073 C4H9N+ 1 71.073 0.69
72.0444 C3H6NO+ 1 72.0444 0.69
72.0808 C4H10N+ 1 72.0808 0.89
74.9996 C3H4Cl+ 1 74.9996 0.34
77.0384 C6H5+ 1 77.0386 -2.03
79.0542 C6H7+ 1 79.0542 0.3
80.0495 C5H6N+ 1 80.0495 0.3
81.0335 C5H5O+ 1 81.0335 -0.39
81.0699 C6H9+ 1 81.0699 0.41
82.0651 C5H8N+ 1 82.0651 0.05
83.0492 C5H7O+ 1 83.0491 0.35
84.0443 C4H6NO+ 1 84.0444 -0.48
84.0808 C5H10N+ 1 84.0808 0.41
85.0647 C5H9O+ 1 85.0648 -0.6
86.0601 C4H8NO+ 1 86.06 1.27
91.0542 C7H7+ 1 91.0542 0.26
93.0699 C7H9+ 1 93.0699 0.36
94.0652 C6H8N+ 1 94.0651 0.58
95.0492 C6H7O+ 2 95.0491 0.51
95.0856 C7H11+ 1 95.0855 0.98
96.0444 C5H6NO+ 1 96.0444 0.41
96.0808 C6H10N+ 1 96.0808 0.36
97.0522 C5H7NO+ 1 97.0522 -0.16
97.0648 C6H9O+ 1 97.0648 0.09
97.0886 C6H11N+ 1 97.0886 0.2
98.0601 C5H8NO+ 1 98.06 0.4
99.0441 C5H7O2+ 1 99.0441 0.55
100.0757 C5H10NO+ 1 100.0757 0.3
103.0543 C8H7+ 1 103.0542 0.52
105.0449 C6H5N2+ 1 105.0447 1.29
105.07 C8H9+ 1 105.0699 0.7
106.0652 C7H8N+ 1 106.0651 0.32
107.0492 C7H7O+ 2 107.0491 0.83
107.0856 C8H11+ 1 107.0855 0.78
108.0445 C6H6NO+ 1 108.0444 1.11
108.0808 C7H10N+ 1 108.0808 0.59
109.0284 C6H5O2+ 2 109.0284 -0.05
109.0649 C7H9O+ 2 109.0648 0.63
109.1012 C8H13+ 1 109.1012 0.49
110.0601 C6H8NO+ 1 110.06 0.63
111.0441 C6H7O2+ 2 111.0441 0.67
111.0679 C6H9NO+ 1 111.0679 0.31
111.0804 C7H11O+ 1 111.0804 -0.37
112.0758 C6H10NO+ 1 112.0757 1.07
113.0836 C6H11NO+ 1 113.0835 0.31
114.0915 C6H12NO+ 1 114.0913 1.31
115.0543 C9H7+ 1 115.0542 0.55
116.0618 C9H8+ 1 116.0621 -1.82
117.0699 C9H9+ 1 117.0699 0.28
118.0652 C8H8N+ 1 118.0651 0.8
119.0492 C8H7O+ 2 119.0491 0.83
119.073 C8H9N+ 1 119.073 0.75
119.0856 C9H11+ 1 119.0855 0.53
120.0808 C8H10N+ 1 120.0808 0.29
121.0649 C8H9O+ 2 121.0648 0.57
121.1011 C9H13+ 1 121.1012 -0.3
122.06 C7H8NO+ 1 122.06 0
122.0964 C8H12N+ 1 122.0964 -0.29
123.044 C7H7O2+ 2 123.0441 -0.7
123.0677 C7H9NO+ 1 123.0679 -1.42
123.0806 C8H11O+ 2 123.0804 1.13
124.0394 C6H6NO2+ 1 124.0393 0.61
124.0758 C7H10NO+ 1 124.0757 0.64
126.055 C6H8NO2+ 1 126.055 0.12
128.0621 C10H8+ 1 128.0621 0.3
129.0699 C10H9+ 1 129.0699 0.49
130.0652 C9H8N+ 1 130.0651 0.34
130.0777 C10H10+ 1 130.0777 0.14
131.049 C9H7O+ 2 131.0491 -0.7
131.0733 C9H9N+ 1 131.073 2.28
131.0857 C10H11+ 1 131.0855 1.02
132.0808 C9H10N+ 1 132.0808 0.34
133.0648 C9H9O+ 2 133.0648 0.37
133.1012 C10H13+ 1 133.1012 0.32
134.0599 C8H8NO+ 1 134.06 -0.97
134.0965 C9H12N+ 1 134.0964 0.7
135.0805 C9H11O+ 2 135.0804 0.06
135.1168 C10H15+ 1 135.1168 0.02
136.0757 C8H10NO+ 1 136.0757 0.29
137.0598 C8H9O2+ 2 137.0597 0.69
137.0836 C8H11NO+ 1 137.0835 0.54
137.0962 C9H13O+ 2 137.0961 0.57
138.055 C7H8NO2+ 1 138.055 0.47
138.0674 C8H10O2+ 2 138.0675 -0.66
138.0914 C8H12NO+ 1 138.0913 0.07
139.0628 C7H9NO2+ 1 139.0628 0.36
139.0754 C8H11O2+ 2 139.0754 0.39
140.0706 C7H10NO2+ 1 140.0706 0.11
141.0698 C11H9+ 1 141.0699 -0.4
142.0499 C6H8NO3+ 1 142.0499 0.07
142.0779 C11H10+ 1 142.0777 1.18
143.0731 C10H9N+ 1 143.073 0.9
143.0856 C11H11+ 1 143.0855 0.44
144.081 C10H10N+ 1 144.0808 1.83
144.0934 C11H12+ 1 144.0934 0.06
145.0649 C10H9O+ 2 145.0648 0.82
145.0891 C10H11N+ 1 145.0886 3.23
145.1013 C11H13+ 1 145.1012 0.57
146.0602 C9H8NO+ 1 146.06 1.09
146.0966 C10H12N+ 1 146.0964 1.4
147.0441 C9H7O2+ 2 147.0441 0.57
147.0681 C9H9NO+ 1 147.0679 1.6
147.0804 C10H11O+ 2 147.0804 -0.15
147.1043 C10H13N+ 1 147.1043 0.2
147.1168 C11H15+ 1 147.1168 0.02
148.0758 C9H10NO+ 1 148.0757 0.47
148.1122 C10H14N+ 1 148.1121 0.77
149.0598 C9H9O2+ 2 149.0597 0.63
149.0835 C9H11NO+ 1 149.0835 -0.1
149.0963 C10H13O+ 2 149.0961 1.26
150.0549 C8H8NO2+ 1 150.055 -0.23
150.0914 C9H12NO+ 1 150.0913 0.13
150.1277 C10H16N+ 1 150.1277 0.09
151.0754 C9H11O2+ 2 151.0754 0.49
152.0706 C8H10NO2+ 1 152.0706 0.23
153.0786 C8H11NO2+ 1 153.0784 1.37
154.0775 C12H10+ 1 154.0777 -1.5
155.0858 C12H11+ 1 155.0855 2.02
156.0654 C7H10NO3+ 1 156.0655 -0.51
157.0645 C11H9O+ 2 157.0648 -1.54
157.089 C11H11N+ 1 157.0886 2.86
157.1015 C12H13+ 1 157.1012 2.31
158.0721 C11H10O+ 1 158.0726 -2.95
158.0966 C11H12N+ 1 158.0964 0.91
159.0804 C11H11O+ 2 159.0804 -0.2
159.1043 C11H13N+ 1 159.1043 0.31
159.1168 C12H15+ 1 159.1168 -0.11
160.0758 C10H10NO+ 1 160.0757 0.87
160.1121 C11H14N+ 1 160.1121 0.15
161.0597 C10H9O2+ 2 161.0597 -0.16
161.0836 C10H11NO+ 1 161.0835 0.65
161.0962 C11H13O+ 2 161.0961 0.55
162.0548 C9H8NO2+ 1 162.055 -0.77
162.0914 C10H12NO+ 1 162.0913 0.12
162.1275 C11H16N+ 1 162.1277 -1.15
163.0628 C9H9NO2+ 1 163.0628 0.25
163.0755 C10H11O2+ 2 163.0754 1.07
163.0991 C10H13NO+ 1 163.0992 -0.46
163.1118 C11H15O+ 2 163.1117 0.36
164.0706 C9H10NO2+ 1 164.0706 0.21
164.1071 C10H14NO+ 1 164.107 0.73
165.0789 C9H11NO2+ 1 165.0784 2.85
165.0912 C10H13O2+ 2 165.091 1.05
166.0863 C9H12NO2+ 1 166.0863 0.15
167.0942 C9H13NO2+ 1 167.0941 0.54
169.1013 C13H13+ 1 169.1012 0.55
170.0965 C12H12N+ 1 170.0964 0.14
171.0806 C12H11O+ 2 171.0804 0.69
171.1042 C12H13N+ 1 171.1043 -0.53
171.1168 C13H15+ 1 171.1168 -0.33
172.0757 C11H10NO+ 1 172.0757 -0.06
172.1119 C12H14N+ 1 172.1121 -0.79
173.084 C11H11NO+ 1 173.0835 2.8
173.0962 C12H13O+ 2 173.0961 0.63
174.0914 C11H12NO+ 1 174.0913 0.57
174.1278 C12H16N+ 1 174.1277 0.48
175.0756 C11H11O2+ 2 175.0754 1.34
175.0995 C11H13NO+ 1 175.0992 1.8
175.1119 C12H15O+ 2 175.1117 0.96
176.0709 C10H10NO2+ 1 176.0706 1.62
176.107 C11H14NO+ 1 176.107 -0.06
176.1433 C12H18N+ 1 176.1434 -0.37
177.091 C11H13O2+ 2 177.091 -0.26
177.1274 C12H17O+ 2 177.1274 -0.23
178.0862 C10H12NO2+ 1 178.0863 -0.31
178.1226 C11H16NO+ 1 178.1226 -0.45
180.1383 C11H18NO+ 1 180.1383 0.16
181.0867 C10H13O3+ 2 181.0859 4.14
186.0916 C12H12NO+ 1 186.0913 1.13
186.1278 C13H16N+ 1 186.1277 0.34
187.1117 C13H15O+ 2 187.1117 -0.33
188.107 C12H14NO+ 1 188.107 0.1
189.091 C12H13O2+ 2 189.091 -0.03
189.1147 C12H15NO+ 1 189.1148 -0.56
190.086 C11H12NO2+ 1 190.0863 -1.18
190.1229 C12H16NO+ 1 190.1226 1.47
191.1066 C12H15O2+ 2 191.1067 -0.4
192.1018 C11H14NO2+ 1 192.1019 -0.55
192.1383 C12H18NO+ 1 192.1383 -0.11
194.1177 C11H16NO2+ 1 194.1176 0.85
194.1539 C12H20NO+ 1 194.1539 -0.36
198.091 C13H12NO+ 1 198.0913 -1.62
202.1228 C13H16NO+ 1 202.1226 1.04
204.1022 C12H14NO2+ 1 204.1019 1.54
204.1385 C13H18NO+ 1 204.1383 0.83
205.1225 C13H17O2+ 2 205.1223 1.14
206.1178 C12H16NO2+ 1 206.1176 0.95
206.1542 C13H20NO+ 1 206.1539 1.06
208.1333 C12H18NO2+ 1 208.1332 0.55
210.1487 C12H20NO2+ 1 210.1489 -0.64
214.1227 C14H16NO+ 1 214.1226 0.42
220.1336 C13H18NO2+ 1 220.1332 1.79
222.149 C13H20NO2+ 1 222.1489 0.65
223.1566 C13H21NO2+ 1 223.1567 -0.27
224.1282 C12H18NO3+ 1 224.1281 0.22
224.1647 C13H22NO2+ 1 224.1645 1.05
232.1333 C14H18NO2+ 1 232.1332 0.41
233.1173 C14H17O3+ 2 233.1172 0.17
234.1489 C14H20NO2+ 1 234.1489 0.23
250.1439 C14H20NO3+ 1 250.1438 0.44
252.1604 C14H22NO3+ 1 252.1594 3.73
PK$NUM_PEAK: 213
PK$PEAK: m/z int. rel.int.
55.0544 122717 1
56.0497 174342.3 2
57.0337 151084.8 2
57.07 158267.2 2
58.0654 613627.6 8
65.0387 524268.9 7
67.0543 4866979.9 68
68.0495 787566.2 11
69.0335 1128476.3 15
69.0699 1535914.9 21
70.0652 1835416.5 25
71.0491 375718.3 5
71.073 604679.3 8
72.0444 1499693.8 21
72.0808 836380.7 11
74.9996 6306111 89
77.0384 733920.6 10
79.0542 5609876.1 79
80.0495 145804 2
81.0335 786047.6 11
81.0699 5428219.5 76
82.0651 2041921.5 28
83.0492 14088216 199
84.0443 1056678.7 14
84.0808 758518 10
85.0647 969899.4 13
86.0601 104965.3 1
91.0542 7353799.8 103
93.0699 12940360.1 182
94.0652 4305744.2 60
95.0492 4528292.5 63
95.0856 2048240.3 28
96.0444 17069093 241
96.0808 1121680.1 15
97.0522 511986.6 7
97.0648 1589752.4 22
97.0886 117718.2 1
98.0601 23757687.3 335
99.0441 384067.3 5
100.0757 168281.7 2
103.0543 1337454.6 18
105.0449 471864.2 6
105.07 7088052.2 100
106.0652 561946.3 7
107.0492 1930353.1 27
107.0856 5089834.8 71
108.0445 890943.8 12
108.0808 5174171.6 73
109.0284 376394 5
109.0649 4475387.8 63
109.1012 750831 10
110.0601 12192815.4 172
111.0441 2914916.8 41
111.0679 2670932.7 37
111.0804 1107742.5 15
112.0758 1217682 17
113.0836 2370520.7 33
114.0915 1023718.3 14
115.0543 450405.6 6
116.0618 112795.6 1
117.0699 4166187.5 58
118.0652 238018 3
119.0492 901160.4 12
119.073 418977.9 5
119.0856 4469013.3 63
120.0808 1549310 21
121.0649 8136505.5 114
121.1011 1082615.6 15
122.06 4836745.1 68
122.0964 811825.7 11
123.044 714377.6 10
123.0677 211144.3 2
123.0806 1456169.7 20
124.0394 2469808 34
124.0758 2264882.9 31
126.055 1565606.5 22
128.0621 758936.4 10
129.0699 1354571.4 19
130.0652 232603.6 3
130.0777 187438.6 2
131.049 402543.9 5
131.0733 219587.6 3
131.0857 3787793.1 53
132.0808 1512365.5 21
133.0648 2431035.4 34
133.1012 2301164.9 32
134.0599 731464.7 10
134.0965 1403416.5 19
135.0805 2919257.2 41
135.1168 646287.5 9
136.0757 14403097 203
137.0598 2529684.8 35
137.0836 1495313.4 21
137.0962 222675.7 3
138.055 2815118.4 39
138.0674 1094599.8 15
138.0914 13805262.1 195
139.0628 2889430.5 40
139.0754 1665334.8 23
140.0706 1993724.9 28
141.0698 565365.5 7
142.0499 1272233.2 17
142.0779 378831.3 5
143.0731 134274.1 1
143.0856 2438731.5 34
144.081 746328.7 10
144.0934 613522.1 8
145.0649 1197693 16
145.0891 243549.3 3
145.1013 3149456.6 44
146.0602 1106437.9 15
146.0966 1477727.9 20
147.0441 1892670.2 26
147.0681 815534.9 11
147.0804 2559905 36
147.1043 212262.8 2
147.1168 451206.4 6
148.0758 4574929.9 64
148.1122 1187225.4 16
149.0598 6470458.3 91
149.0835 377846.3 5
149.0963 835813.1 11
150.0549 213020.3 3
150.0914 1941076 27
150.1277 213651.7 3
151.0754 383704.3 5
152.0706 1933504.5 27
153.0786 219111.8 3
154.0775 754518 10
155.0858 394410.4 5
156.0654 513737.1 7
157.0645 178448.7 2
157.089 137438.9 1
157.1015 734045.8 10
158.0721 279000 3
158.0966 1197901.6 16
159.0804 1308343.1 18
159.1043 130125.5 1
159.1168 1764227 24
160.0758 1605775.7 22
160.1121 2376290.1 33
161.0597 1400565.8 19
161.0836 592106.5 8
161.0962 2449040.1 34
162.0548 399929.4 5
162.0914 1742686.6 24
162.1275 724584.6 10
163.0628 526978.2 7
163.0755 614226 8
163.0991 154607.2 2
163.1118 927121.7 13
164.0706 16075177 227
164.1071 846191.1 11
165.0789 764706.7 10
165.0912 1513686.2 21
166.0863 70723535.3 999
167.0942 1157307.6 16
169.1013 975924.5 13
170.0965 535278.9 7
171.0806 429901.6 6
171.1042 570462 8
171.1168 236541 3
172.0757 152781.5 2
172.1119 705527.1 9
173.084 142749.5 2
173.0962 1330680.4 18
174.0914 813757 11
174.1278 517994.8 7
175.0756 375261.2 5
175.0995 455071 6
175.1119 528153.3 7
176.0709 1140742.2 16
176.107 2325760.2 32
176.1433 501173.1 7
177.091 713975.6 10
177.1274 509247.2 7
178.0862 152462.5 2
178.1226 1020770.7 14
180.1383 1096601.8 15
181.0867 111913.4 1
186.0916 516210.3 7
186.1278 800437.3 11
187.1117 1595113.5 22
188.107 2143378.6 30
189.091 395722.6 5
189.1147 226027.4 3
190.086 683763.8 9
190.1229 1175292.5 16
191.1066 642227.9 9
192.1018 708711.6 10
192.1383 603781.7 8
194.1177 954580 13
194.1539 428244.5 6
198.091 116431 1
202.1228 358378.9 5
204.1022 1174350.3 16
204.1385 2952883.1 41
205.1225 1853224.9 26
206.1178 454569.7 6
206.1542 193176.7 2
208.1333 2188757.8 30
210.1487 440145.8 6
214.1227 242193.7 3
220.1336 121449 1
222.149 7381178.5 104
223.1566 170725.4 2
224.1282 429975.5 6
224.1647 531660.2 7
232.1333 561795.5 7
233.1173 116149.1 1
234.1489 3605064.4 50
250.1439 6783422 95
252.1604 730249.1 10
//
