ACCESSION: MSBNK-Eawag-EQ317804
RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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: splash10-0002-5900000000-be952350949545e6900c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0497 C3H6N+ 1 56.0495 4.54
57.0575 C3H7N+ 1 57.0573 3.67
57.0701 C4H9+ 1 57.0699 3.56
58.0653 C3H8N+ 1 58.0651 3.17
65.0386 C5H5+ 1 65.0386 0.51
66.034 C4H4N+ 1 66.0338 2.94
67.018 C4H3O+ 1 67.0178 1.92
67.0417 C4H5N+ 1 67.0417 0.74
67.0543 C5H7+ 1 67.0542 1.24
68.0495 C4H6N+ 1 68.0495 0.8
68.9972 C3HO2+ 1 68.9971 0.64
69.0335 C4H5O+ 1 69.0335 0.42
69.0699 C5H9+ 1 69.0699 0.34
70.0288 C3H4NO+ 1 70.0287 1.43
70.0652 C4H8N+ 1 70.0651 0.49
71.0127 C3H3O2+ 1 71.0128 -0.79
71.0491 C4H7O+ 1 71.0491 0.12
71.0729 C4H9N+ 1 71.073 -0.71
72.0444 C3H6NO+ 1 72.0444 0
72.0808 C4H10N+ 1 72.0808 0.2
74.9996 C3H4Cl+ 1 74.9996 0.21
77.0386 C6H5+ 1 77.0386 -0.09
79.0542 C6H7+ 1 79.0542 0.17
80.0495 C5H6N+ 1 80.0495 0.18
80.062 C6H8+ 1 80.0621 -0.02
81.0335 C5H5O+ 1 81.0335 -0.14
81.0699 C6H9+ 1 81.0699 0.16
82.0651 C5H8N+ 1 82.0651 -0.07
83.0491 C5H7O+ 1 83.0491 -0.02
84.0444 C4H6NO+ 1 84.0444 0.35
84.0807 C5H10N+ 1 84.0808 -0.78
85.0649 C5H9O+ 1 85.0648 0.81
91.0542 C7H7+ 1 91.0542 -0.18
92.0495 C6H6N+ 1 92.0495 0.05
92.0621 C7H8+ 1 92.0621 0.31
93.0572 C6H7N+ 1 93.0573 -0.65
93.0699 C7H9+ 1 93.0699 0.04
94.0651 C6H8N+ 1 94.0651 0.05
95.0492 C6H7O+ 2 95.0491 0.2
95.0855 C7H11+ 1 95.0855 0.14
96.0444 C5H6NO+ 1 96.0444 0.1
96.0808 C6H10N+ 1 96.0808 0.25
97.0522 C5H7NO+ 1 97.0522 -0.26
97.0649 C6H9O+ 1 97.0648 0.81
97.0885 C6H11N+ 1 97.0886 -1.04
98.0601 C5H8NO+ 1 98.06 0.2
103.0542 C8H7+ 1 103.0542 0.23
104.0497 C7H6N+ 1 104.0495 1.96
105.0447 C6H5N2+ 1 105.0447 0.05
105.0699 C8H9+ 1 105.0699 0.41
106.0652 C7H8N+ 1 106.0651 0.8
107.0492 C7H7O+ 2 107.0491 0.74
107.0855 C8H11+ 1 107.0855 0.12
108.0444 C6H6NO+ 1 108.0444 0.46
108.0808 C7H10N+ 1 108.0808 0.32
109.0284 C6H5O2+ 2 109.0284 0.22
109.0648 C7H9O+ 2 109.0648 0.17
109.0887 C7H11N+ 1 109.0886 1.28
109.1011 C8H13+ 1 109.1012 -0.61
110.0601 C6H8NO+ 1 110.06 0.27
110.0965 C7H12N+ 1 110.0964 0.31
111.0441 C6H7O2+ 2 111.0441 0.04
111.0679 C6H9NO+ 1 111.0679 0.31
111.0803 C7H11O+ 1 111.0804 -1.45
112.0758 C6H10NO+ 1 112.0757 0.98
113.0835 C6H11NO+ 1 113.0835 0.04
114.0913 C6H12NO+ 1 114.0913 -0.7
115.0542 C9H7+ 1 115.0542 -0.06
116.0621 C9H8+ 1 116.0621 0.5
117.0574 C8H7N+ 1 117.0573 0.93
117.0699 C9H9+ 1 117.0699 -0.06
118.0652 C8H8N+ 1 118.0651 0.54
118.0776 C9H10+ 1 118.0777 -0.52
119.0491 C8H7O+ 2 119.0491 -0.09
119.0603 C7H7N2+ 1 119.0604 -0.37
119.073 C8H9N+ 1 119.073 0.5
119.0856 C9H11+ 1 119.0855 0.45
120.0447 C7H6NO+ 1 120.0444 2.5
120.057 C8H8O+ 2 120.057 0.61
120.0808 C8H10N+ 1 120.0808 0.12
121.0648 C8H9O+ 2 121.0648 0.07
122.06 C7H8NO+ 1 122.06 -0.17
122.0964 C8H12N+ 1 122.0964 -0.46
123.044 C7H7O2+ 2 123.0441 -0.29
123.0679 C7H9NO+ 1 123.0679 0.12
123.0803 C8H11O+ 2 123.0804 -0.82
124.0393 C6H6NO2+ 1 124.0393 -0.04
124.0756 C7H10NO+ 1 124.0757 -0.65
126.055 C6H8NO2+ 1 126.055 0.04
128.0621 C10H8+ 1 128.0621 0.06
129.0699 C10H9+ 1 129.0699 0.1
130.0654 C9H8N+ 1 130.0651 1.88
130.0778 C10H10+ 1 130.0777 0.52
131.0492 C9H7O+ 2 131.0491 0.68
131.073 C9H9N+ 1 131.073 0.68
131.0856 C10H11+ 1 131.0855 0.33
132.0571 C9H8O+ 2 132.057 1.32
132.0808 C9H10N+ 1 132.0808 0.26
133.0648 C9H9O+ 2 133.0648 0.14
133.0888 C9H11N+ 1 133.0886 1.72
133.1013 C10H13+ 1 133.1012 1.23
134.0599 C8H8NO+ 1 134.06 -0.67
134.0964 C9H12N+ 1 134.0964 -0.12
135.0442 C8H7O2+ 2 135.0441 0.7
135.068 C8H9NO+ 1 135.0679 1.29
135.0804 C9H11O+ 2 135.0804 -0.23
135.1168 C10H15+ 1 135.1168 -0.42
136.0757 C8H10NO+ 1 136.0757 0
137.0598 C8H9O2+ 2 137.0597 0.39
137.0836 C8H11NO+ 1 137.0835 0.76
138.055 C7H8NO2+ 1 138.055 0.54
138.0913 C8H12NO+ 1 138.0913 -0.22
139.0628 C7H9NO2+ 1 139.0628 0.5
139.0756 C8H11O2+ 2 139.0754 1.61
140.0706 C7H10NO2+ 1 140.0706 0.11
141.0698 C11H9+ 1 141.0699 -0.61
142.0499 C6H8NO3+ 1 142.0499 0.43
142.065 C10H8N+ 1 142.0651 -1.03
142.0777 C11H10+ 1 142.0777 0.27
143.0731 C10H9N+ 1 143.073 1.11
143.0856 C11H11+ 1 143.0855 0.3
144.057 C10H8O+ 2 144.057 -0.11
144.081 C10H10N+ 1 144.0808 1.35
144.0935 C11H12+ 1 144.0934 0.96
145.0648 C10H9O+ 2 145.0648 0.34
145.0888 C10H11N+ 1 145.0886 1.51
145.101 C11H13+ 1 145.1012 -0.87
146.0601 C9H8NO+ 1 146.06 0.34
146.0966 C10H12N+ 1 146.0964 1.19
147.0441 C9H7O2+ 2 147.0441 0.37
147.0678 C9H9NO+ 1 147.0679 -0.65
147.0805 C10H11O+ 2 147.0804 0.6
147.1041 C10H13N+ 1 147.1043 -1.03
147.117 C11H15+ 1 147.1168 1.45
148.0757 C9H10NO+ 1 148.0757 0.2
148.1121 C10H14N+ 1 148.1121 0.16
149.0598 C9H9O2+ 2 149.0597 0.3
150.055 C8H8NO2+ 1 150.055 0.17
150.0915 C9H12NO+ 1 150.0913 1.06
150.1281 C10H16N+ 1 150.1277 2.49
151.0751 C9H11O2+ 2 151.0754 -1.43
152.0706 C8H10NO2+ 1 152.0706 -0.1
153.0698 C12H9+ 1 153.0699 -0.5
154.0779 C12H10+ 1 154.0777 1.29
155.0603 C10H7N2+ 1 155.0604 -0.16
156.0811 C11H10N+ 1 156.0808 2.01
157.0886 C11H11N+ 1 157.0886 0.12
157.1012 C12H13+ 1 157.1012 0.08
158.0727 C11H10O+ 2 158.0726 0.66
158.0965 C11H12N+ 1 158.0964 0.15
159.0802 C11H11O+ 2 159.0804 -1.27
159.117 C12H15+ 1 159.1168 0.84
160.0757 C10H10NO+ 1 160.0757 0.37
160.1121 C11H14N+ 1 160.1121 -0.1
161.0596 C10H9O2+ 2 161.0597 -0.72
161.0836 C10H11NO+ 1 161.0835 0.21
161.0962 C11H13O+ 2 161.0961 0.49
162.0913 C10H12NO+ 1 162.0913 -0.19
162.1276 C11H16N+ 1 162.1277 -0.53
163.0629 C9H9NO2+ 1 163.0628 0.49
163.0749 C10H11O2+ 1 163.0754 -2.55
163.0992 C10H13NO+ 1 163.0992 -0.09
163.1117 C11H15O+ 2 163.1117 -0.25
164.0705 C9H10NO2+ 1 164.0706 -0.46
164.1071 C10H14NO+ 1 164.107 0.67
165.0909 C10H13O2+ 2 165.091 -0.46
166.0862 C9H12NO2+ 1 166.0863 -0.09
167.094 C9H13NO2+ 1 167.0941 -0.48
169.1011 C13H13+ 1 169.1012 -0.34
170.0965 C12H12N+ 1 170.0964 0.44
171.1045 C12H13N+ 1 171.1043 1.16
172.0759 C11H10NO+ 1 172.0757 1.33
173.0835 C11H11NO+ 1 173.0835 -0.09
173.0959 C12H13O+ 2 173.0961 -1.11
174.0912 C11H12NO+ 1 174.0913 -0.63
175.0991 C11H13NO+ 1 175.0992 -0.15
176.0708 C10H10NO2+ 1 176.0706 0.88
176.1069 C11H14NO+ 1 176.107 -0.29
177.0911 C11H13O2+ 2 177.091 0.7
178.1228 C11H16NO+ 1 178.1226 1.06
180.1383 C11H18NO+ 1 180.1383 0
186.1276 C13H16N+ 1 186.1277 -0.84
187.1119 C13H15O+ 2 187.1117 0.63
188.1069 C12H14NO+ 1 188.107 -0.48
190.0865 C11H12NO2+ 1 190.0863 1.55
190.1221 C12H16NO+ 1 190.1226 -2.69
192.1019 C11H14NO2+ 1 192.1019 -0.29
194.1177 C11H16NO2+ 1 194.1176 0.85
198.0909 C13H12NO+ 1 198.0913 -2.32
204.102 C12H14NO2+ 1 204.1019 0.37
204.1385 C13H18NO+ 1 204.1383 0.78
206.1539 C13H20NO+ 1 206.1539 -0.15
208.1336 C12H18NO2+ 1 208.1332 1.7
222.1488 C13H20NO2+ 1 222.1489 -0.16
234.1491 C14H20NO2+ 1 234.1489 1
250.1438 C14H20NO3+ 1 250.1438 0.2
PK$NUM_PEAK: 196
PK$PEAK: m/z int. rel.int.
56.0497 598199.8 17
57.0575 98243.2 2
57.0701 204701 6
58.0653 588855.5 17
65.0386 1127606.4 33
66.034 86705.8 2
67.018 410363.6 12
67.0417 807378.2 24
67.0543 6719485.1 201
68.0495 2595398.3 77
68.9972 166775.3 4
69.0335 1745176.2 52
69.0699 1241386.6 37
70.0288 122822.8 3
70.0652 1639133.9 49
71.0127 106489.3 3
71.0491 185889.6 5
71.0729 518221.5 15
72.0444 1516191 45
72.0808 722553.6 21
74.9996 7220781.2 216
77.0386 1362963.9 40
79.0542 7689031.7 230
80.0495 1095060 32
80.062 232526 6
81.0335 1628734.8 48
81.0699 4747985.2 142
82.0651 2936317.6 87
83.0491 9665922.4 289
84.0444 559897.9 16
84.0807 631785.9 18
85.0649 411475.9 12
91.0542 13699017.2 410
92.0495 190185.6 5
92.0621 180028.2 5
93.0572 851667.8 25
93.0699 10720921.7 321
94.0651 5361951.8 160
95.0492 6222151.7 186
95.0855 1968818.9 58
96.0444 17322753.6 518
96.0808 1069839.2 32
97.0522 1091228.6 32
97.0649 1084985.4 32
97.0885 95971.4 2
98.0601 33351237.7 999
103.0542 3478514.8 104
104.0497 132183.4 3
105.0447 1428455 42
105.0699 7816970 234
106.0652 864629.9 25
107.0492 2134887.7 63
107.0855 2692752 80
108.0444 1654983.6 49
108.0808 9542238.4 285
109.0284 475366.7 14
109.0648 3271293.3 97
109.0887 608976.5 18
109.1011 574610 17
110.0601 11502916 344
110.0965 1568108.3 46
111.0441 3694069.5 110
111.0679 3273646.4 98
111.0803 571635.8 17
112.0758 845310.2 25
113.0835 1343692.1 40
114.0913 1411551.5 42
115.0542 1327669.4 39
116.0621 460961 13
117.0574 384774.3 11
117.0699 3964500.9 118
118.0652 987863.5 29
118.0776 94842.2 2
119.0491 1523869.5 45
119.0603 210772.8 6
119.073 733727 21
119.0856 3308893.3 99
120.0447 396990.4 11
120.057 180095.4 5
120.0808 1933128.6 57
121.0648 13058981.2 391
122.06 4287164.3 128
122.0964 716861.5 21
123.044 718826.1 21
123.0679 155726.6 4
123.0803 824093.5 24
124.0393 2657127.5 79
124.0756 1969624.2 58
126.055 2571988.3 77
128.0621 1417663.1 42
129.0699 1969626.2 58
130.0654 789709.8 23
130.0778 637273.9 19
131.0492 484455.2 14
131.073 393185.1 11
131.0856 2741075.4 82
132.0571 155648.2 4
132.0808 1550997.7 46
133.0648 1547322.4 46
133.0888 149957.1 4
133.1013 1162785.5 34
134.0599 507925.2 15
134.0964 1085250.4 32
135.0442 148024.7 4
135.068 125079.6 3
135.0804 1114272.2 33
135.1168 126702.7 3
136.0757 12047155.4 360
137.0598 1637275.3 49
137.0836 928557.6 27
138.055 1442926.3 43
138.0913 10521088.3 315
139.0628 1043228.3 31
139.0756 199460 5
140.0706 656580.5 19
141.0698 931100.8 27
142.0499 3051146.5 91
142.065 161864.3 4
142.0777 437165.5 13
143.0731 379634.8 11
143.0856 1392685.1 41
144.057 158108.2 4
144.081 845226.7 25
144.0935 416967.8 12
145.0648 990006 29
145.0888 678146.9 20
145.101 1039640.1 31
146.0601 1448059.1 43
146.0966 923200.2 27
147.0441 1283893.9 38
147.0678 901171.4 26
147.0805 621706.6 18
147.1041 95502.8 2
147.117 165061.2 4
148.0757 3417044.1 102
148.1121 471815.5 14
149.0598 12567145.2 376
150.055 272277 8
150.0915 990263.3 29
150.1281 100682.5 3
151.0751 115745.4 3
152.0706 1170897.6 35
153.0698 165976.4 4
154.0779 660679.5 19
155.0603 141986.5 4
156.0811 89810.8 2
157.0886 229892.2 6
157.1012 204565.3 6
158.0727 222405.1 6
158.0965 1208959.9 36
159.0802 690688.5 20
159.117 233794.2 7
160.0757 1415685.9 42
160.1121 981955.3 29
161.0596 992788.5 29
161.0836 196093.2 5
161.0962 1013823.4 30
162.0913 1344159.4 40
162.1276 123929.6 3
163.0629 170261.7 5
163.0749 232698.6 6
163.0992 125828.7 3
163.1117 225506.9 6
164.0705 7099798.1 212
164.1071 426870.4 12
165.0909 149523.4 4
166.0862 28349763.4 849
167.094 427890.3 12
169.1011 203052 6
170.0965 400922.8 12
171.1045 219515.7 6
172.0759 147537.5 4
173.0835 173204.8 5
173.0959 233951 7
174.0912 666906.9 19
175.0991 195222.7 5
176.0708 575107.2 17
176.1069 631601.8 18
177.0911 183323.5 5
178.1228 213004.3 6
180.1383 408069.6 12
186.1276 135550.8 4
187.1119 206461.8 6
188.1069 486778 14
190.0865 194999.9 5
190.1221 151797.5 4
192.1019 144524.5 4
194.1177 394611 11
198.0909 180311.5 5
204.102 182139.6 5
204.1385 394759.7 11
206.1539 96946.3 2
208.1336 210674.5 6
222.1488 621953.1 18
234.1491 2216664.7 66
250.1438 586523.9 17
//
