ACCESSION: MSBNK-Eawag-EQ317802
RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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: splash10-0uxr-2960000000-c8b30b69a69c8079b664
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.26
57.0337 C3H5O+ 1 57.0335 3.13
58.0653 C3H8N+ 1 58.0651 3.69
67.0543 C5H7+ 1 67.0542 0.94
68.0495 C4H6N+ 1 68.0495 1.09
69.0334 C4H5O+ 1 69.0335 -0.74
69.07 C5H9+ 1 69.0699 1.21
70.0652 C4H8N+ 1 70.0651 0.35
71.0492 C4H7O+ 1 71.0491 0.55
71.073 C4H9N+ 1 71.073 0.69
72.0444 C3H6NO+ 1 72.0444 -0.28
72.0807 C4H10N+ 1 72.0808 -0.91
74.9996 C3H4Cl+ 1 74.9996 0.34
77.0384 C6H5+ 1 77.0386 -2.29
79.0543 C6H7+ 1 79.0542 0.42
80.0494 C5H6N+ 1 80.0495 -1.57
81.0335 C5H5O+ 1 81.0335 0.11
81.0699 C6H9+ 1 81.0699 0.41
82.0651 C5H8N+ 1 82.0651 -0.19
83.0491 C5H7O+ 1 83.0491 -0.02
84.0444 C4H6NO+ 1 84.0444 -0.24
84.0807 C5H10N+ 1 84.0808 -0.54
85.0648 C5H9O+ 1 85.0648 0.22
86.0601 C4H8NO+ 1 86.06 0.93
91.0542 C7H7+ 1 91.0542 -0.18
93.0699 C7H9+ 1 93.0699 -0.29
94.0651 C6H8N+ 1 94.0651 -0.27
95.0491 C6H7O+ 1 95.0491 0.09
95.0855 C7H11+ 1 95.0855 0.24
96.0444 C5H6NO+ 1 96.0444 0.1
96.0808 C6H10N+ 1 96.0808 0.77
97.0648 C6H9O+ 1 97.0648 -0.22
98.06 C5H8NO+ 1 98.06 0
99.044 C5H7O2+ 1 99.0441 -0.26
100.0756 C5H10NO+ 1 100.0757 -1.3
103.0541 C8H7+ 1 103.0542 -1.52
105.0699 C8H9+ 1 105.0699 0.41
106.0651 C7H8N+ 1 106.0651 -0.24
107.0491 C7H7O+ 2 107.0491 -0.39
107.0856 C8H11+ 1 107.0855 0.59
108.0444 C6H6NO+ 1 108.0444 -0.09
108.0807 C7H10N+ 1 108.0808 -0.33
109.0648 C7H9O+ 2 109.0648 0.26
109.1011 C8H13+ 1 109.1012 -0.7
110.0601 C6H8NO+ 1 110.06 0.45
111.0439 C6H7O2+ 1 111.0441 -1.31
111.068 C6H9NO+ 1 111.0679 1.12
111.0805 C7H11O+ 1 111.0804 0.8
112.0757 C6H10NO+ 1 112.0757 0.26
113.0836 C6H11NO+ 1 113.0835 0.57
114.0914 C6H12NO+ 1 114.0913 0.52
115.0538 C9H7+ 1 115.0542 -3.62
117.0699 C9H9+ 1 117.0699 -0.14
118.0655 C8H8N+ 1 118.0651 2.83
119.0491 C8H7O+ 2 119.0491 0.07
119.0856 C9H11+ 1 119.0855 0.61
120.0807 C8H10N+ 1 120.0808 -0.55
121.0648 C8H9O+ 2 121.0648 0.24
121.101 C9H13+ 1 121.1012 -1.21
122.06 C7H8NO+ 1 122.06 -0.49
122.0964 C8H12N+ 1 122.0964 -0.46
123.0439 C7H7O2+ 2 123.0441 -0.94
123.0805 C8H11O+ 2 123.0804 0.56
124.0393 C6H6NO2+ 1 124.0393 0.12
124.0758 C7H10NO+ 1 124.0757 0.8
126.0549 C6H8NO2+ 1 126.055 -0.2
129.0698 C10H9+ 1 129.0699 -0.59
131.0855 C10H11+ 1 131.0855 0.02
132.0808 C9H10N+ 1 132.0808 0.11
133.0648 C9H9O+ 2 133.0648 0.22
133.1012 C10H13+ 1 133.1012 -0.13
134.06 C8H8NO+ 1 134.06 -0.6
134.0963 C9H12N+ 1 134.0964 -0.64
135.0804 C9H11O+ 2 135.0804 -0.6
135.1168 C10H15+ 1 135.1168 -0.27
136.0757 C8H10NO+ 1 136.0757 0
137.0597 C8H9O2+ 2 137.0597 -0.41
137.0834 C8H11NO+ 1 137.0835 -0.77
137.0962 C9H13O+ 2 137.0961 0.86
138.055 C7H8NO2+ 1 138.055 0.25
138.0674 C8H10O2+ 2 138.0675 -0.73
138.0913 C8H12NO+ 1 138.0913 -0.22
139.0628 C7H9NO2+ 1 139.0628 0.22
139.0753 C8H11O2+ 2 139.0754 -0.04
140.0706 C7H10NO2+ 1 140.0706 0.18
141.0698 C11H9+ 1 141.0699 -0.26
142.0501 C6H8NO3+ 1 142.0499 1.83
143.0855 C11H11+ 1 143.0855 -0.33
144.0809 C10H10N+ 1 144.0808 0.58
145.0648 C10H9O+ 2 145.0648 -0.22
145.1012 C11H13+ 1 145.1012 0.23
146.0599 C9H8NO+ 1 146.06 -0.82
146.0965 C10H12N+ 1 146.0964 0.17
147.0442 C9H7O2+ 2 147.0441 0.84
147.0679 C9H9NO+ 1 147.0679 0.37
147.0805 C10H11O+ 2 147.0804 0.19
147.1169 C11H15+ 1 147.1168 0.56
148.0756 C9H10NO+ 1 148.0757 -0.27
148.1121 C10H14N+ 1 148.1121 0.16
149.0597 C9H9O2+ 2 149.0597 -0.04
149.0833 C9H11NO+ 1 149.0835 -1.38
149.0963 C10H13O+ 2 149.0961 1.26
150.0547 C8H8NO2+ 1 150.055 -1.9
150.0913 C9H12NO+ 1 150.0913 -0.14
151.0752 C9H11O2+ 2 151.0754 -0.77
152.0707 C8H10NO2+ 1 152.0706 0.62
153.0784 C8H11NO2+ 1 153.0784 -0.13
154.0776 C12H10+ 1 154.0777 -0.4
155.0858 C12H11+ 1 155.0855 1.63
156.0656 C7H10NO3+ 1 156.0655 0.19
157.101 C12H13+ 1 157.1012 -0.93
158.0729 C11H10O+ 2 158.0726 1.54
158.0963 C11H12N+ 1 158.0964 -0.86
159.0805 C11H11O+ 2 159.0804 0.05
159.1169 C12H15+ 1 159.1168 0.27
160.0758 C10H10NO+ 1 160.0757 0.87
160.1121 C11H14N+ 1 160.1121 0.15
161.0598 C10H9O2+ 2 161.0597 0.4
161.0961 C11H13O+ 2 161.0961 0.36
162.0551 C9H8NO2+ 1 162.055 0.71
162.0913 C10H12NO+ 1 162.0913 -0.5
162.1276 C11H16N+ 1 162.1277 -0.84
163.0627 C9H9NO2+ 1 163.0628 -0.31
163.0754 C10H11O2+ 2 163.0754 0.52
163.1117 C11H15O+ 2 163.1117 -0.01
164.0706 C9H10NO2+ 1 164.0706 -0.15
164.107 C10H14NO+ 1 164.107 -0.06
165.0785 C9H11NO2+ 1 165.0784 0.12
165.091 C10H13O2+ 2 165.091 0.08
166.0862 C9H12NO2+ 1 166.0863 -0.15
167.0938 C9H13NO2+ 1 167.0941 -1.92
169.101 C13H13+ 1 169.1012 -1.22
170.0965 C12H12N+ 1 170.0964 0.61
171.0804 C12H11O+ 2 171.0804 -0.01
171.1045 C12H13N+ 1 171.1043 1.16
171.1166 C13H15+ 1 171.1168 -1.03
172.0756 C11H10NO+ 1 172.0757 -0.58
172.1119 C12H14N+ 1 172.1121 -1.31
173.0838 C11H11NO+ 1 173.0835 1.53
173.096 C12H13O+ 2 173.0961 -0.41
174.0913 C11H12NO+ 1 174.0913 -0.4
174.1277 C12H16N+ 1 174.1277 0.14
175.0752 C11H11O2+ 2 175.0754 -0.89
175.099 C11H13NO+ 1 175.0992 -0.89
175.1117 C12H15O+ 2 175.1117 -0.18
176.071 C10H10NO2+ 1 176.0706 1.96
176.107 C11H14NO+ 1 176.107 0.28
176.1433 C12H18N+ 1 176.1434 -0.66
177.0911 C11H13O2+ 2 177.091 0.81
177.1273 C12H17O+ 2 177.1274 -0.63
178.0863 C10H12NO2+ 1 178.0863 0.03
178.1226 C11H16NO+ 1 178.1226 -0.34
179.1066 C11H15O2+ 2 179.1067 -0.43
180.1384 C11H18NO+ 1 180.1383 0.5
181.0863 C10H13O3+ 2 181.0859 2.32
186.0913 C12H12NO+ 1 186.0913 -0.06
186.1278 C13H16N+ 1 186.1277 0.34
187.0755 C12H11O2+ 2 187.0754 0.82
187.1117 C13H15O+ 2 187.1117 -0.12
188.107 C12H14NO+ 1 188.107 0.21
189.0912 C12H13O2+ 2 189.091 0.92
189.115 C12H15NO+ 1 189.1148 0.82
190.0864 C11H12NO2+ 1 190.0863 0.55
190.1228 C12H16NO+ 1 190.1226 0.89
191.1067 C12H15O2+ 2 191.1067 0.33
192.102 C11H14NO2+ 1 192.1019 0.29
192.1381 C12H18NO+ 1 192.1383 -0.84
194.118 C11H16NO2+ 1 194.1176 2.09
194.1537 C12H20NO+ 1 194.1539 -1.29
202.1228 C13H16NO+ 1 202.1226 0.74
204.1023 C12H14NO2+ 1 204.1019 2.03
204.1385 C13H18NO+ 1 204.1383 1.07
205.086 C12H13O3+ 2 205.0859 0.19
205.1225 C13H17O2+ 2 205.1223 0.94
206.1177 C12H16NO2+ 1 206.1176 0.85
206.1543 C13H20NO+ 1 206.1539 1.69
208.1334 C12H18NO2+ 1 208.1332 0.7
210.1488 C12H20NO2+ 1 210.1489 -0.22
214.1227 C14H16NO+ 1 214.1226 0.09
215.1067 C14H15O2+ 2 215.1067 0.3
220.1331 C13H18NO2+ 1 220.1332 -0.39
222.1489 C13H20NO2+ 1 222.1489 0.29
223.1569 C13H21NO2+ 1 223.1567 0.85
224.1279 C12H18NO3+ 1 224.1281 -0.85
224.1646 C13H22NO2+ 1 224.1645 0.6
232.1333 C14H18NO2+ 1 232.1332 0.49
233.1173 C14H17O3+ 2 233.1172 0.25
234.1489 C14H20NO2+ 1 234.1489 -0.02
250.1439 C14H20NO3+ 1 250.1438 0.44
251.1517 C14H21NO3+ 1 251.1516 0.26
252.1594 C14H22NO3+ 1 252.1594 0.04
288.1594 C17H22NO3+ 1 288.1594 0.07
306.1701 C17H24NO4+ 1 306.17 0.25
342.1469 C17H25ClNO4+ 1 342.1467 0.72
PK$NUM_PEAK: 195
PK$PEAK: m/z int. rel.int.
56.0495 133402.1 1
57.0337 121591.8 1
58.0653 600659.3 7
67.0543 2459910.5 29
68.0495 172271.9 2
69.0334 175419.8 2
69.07 295248.7 3
70.0652 1277418.1 15
71.0492 132090.4 1
71.073 208628.6 2
72.0444 1411012.6 16
72.0807 963831.4 11
74.9996 3850401 45
77.0384 177138.3 2
79.0543 1553431.9 18
80.0494 180205.2 2
81.0335 185741.8 2
81.0699 1473916.8 17
82.0651 1008420.4 11
83.0491 6638669.4 78
84.0444 509271.9 6
84.0807 170488.5 2
85.0648 1369867.9 16
86.0601 112609.8 1
91.0542 1778153 21
93.0699 5323760.7 63
94.0651 2030643.3 24
95.0491 2431168.3 28
95.0855 1180283.9 14
96.0444 9429205.5 111
96.0808 846689.2 10
97.0648 1250699.4 14
98.06 9085259.6 107
99.044 120040.1 1
100.0756 134966.6 1
103.0541 170327.7 2
105.0699 2280273 27
106.0651 223443.8 2
107.0491 810449.7 9
107.0856 3591558.6 42
108.0444 232790 2
108.0807 1120897.2 13
109.0648 2083249.3 24
109.1011 440766.8 5
110.0601 7582974.8 89
111.0439 774468.6 9
111.068 917562.3 10
111.0805 680461.5 8
112.0757 1623019.7 19
113.0836 1584923.9 18
114.0914 561504.4 6
115.0538 151921.1 1
117.0699 1982310.9 23
118.0655 114882.7 1
119.0491 461205.5 5
119.0856 2309872.1 27
120.0807 778331.1 9
121.0648 5369177.3 63
121.101 617881.6 7
122.06 1954949 23
122.0964 439776.8 5
123.0439 653878.9 7
123.0805 1429038.9 16
124.0393 1404311.7 16
124.0758 811978.3 9
126.0549 1976628.7 23
129.0698 925945.5 10
131.0855 2386357.1 28
132.0808 848824.5 10
133.0648 1223554.3 14
133.1012 1635746.7 19
134.06 582107.2 6
134.0963 433889.4 5
135.0804 2708277.2 32
135.1168 245218.3 2
136.0757 5468135.1 64
137.0597 1715724.9 20
137.0834 446525.8 5
137.0962 212079.5 2
138.055 2506220.7 29
138.0674 375540.6 4
138.0913 6299438.8 74
139.0628 1671881.2 19
139.0753 2284066.7 27
140.0706 2664588.3 31
141.0698 413419.3 4
142.0501 206116.1 2
143.0855 1659662.1 19
144.0809 585607.6 6
145.0648 723936.8 8
145.1012 3231617.4 38
146.0599 718432.1 8
146.0965 877172.9 10
147.0442 689299.4 8
147.0679 424219 5
147.0805 2394309.4 28
147.1169 711627.6 8
148.0756 3512663.6 41
148.1121 526994.9 6
149.0597 2121198.1 25
149.0833 138747.6 1
149.0963 929563.9 11
150.0547 155260 1
150.0913 1125498.9 13
151.0752 413812.5 4
152.0707 1727330.1 20
153.0784 202443.3 2
154.0776 115842.7 1
155.0858 175523.1 2
156.0656 172052.9 2
157.101 450901.1 5
158.0729 100638.4 1
158.0963 795189.4 9
159.0805 1326569 15
159.1169 2270583.3 26
160.0758 1179818.8 13
160.1121 2242113.7 26
161.0598 945984.1 11
161.0961 2975865.8 35
162.0551 377317.6 4
162.0913 1427648.8 16
162.1276 723801.2 8
163.0627 196529.6 2
163.0754 746494.9 8
163.1117 1389782.7 16
164.0706 15372679.1 182
164.107 797748.4 9
165.0785 646972.6 7
165.091 1710735.2 20
166.0862 77548896.6 919
167.0938 763680.8 9
169.101 1234728.2 14
170.0965 214619 2
171.0804 666400.5 7
171.1045 120831 1
171.1166 144852 1
172.0756 112078.5 1
172.1119 894425.3 10
173.0838 128157.1 1
173.096 1910257.4 22
174.0913 663339.8 7
174.1277 466242.7 5
175.0752 428316.8 5
175.099 146578.4 1
175.1117 817733.2 9
176.071 240618.7 2
176.107 1673884.6 19
176.1433 221723.6 2
177.0911 747280.6 8
177.1273 1015638.8 12
178.0863 393379.3 4
178.1226 1294710.2 15
179.1066 421689.2 5
180.1384 943536.5 11
181.0863 552231.9 6
186.0913 707826.8 8
186.1278 1006431.6 11
187.0755 429099.2 5
187.1117 3355405.4 39
188.107 3366681.4 39
189.0912 1146584.1 13
189.115 409799.8 4
190.0864 164397.2 1
190.1228 2752242.9 32
191.1067 1632016.2 19
192.102 385808.7 4
192.1381 975344.2 11
194.118 928239.9 11
194.1537 375044.9 4
202.1228 1005555.1 11
204.1023 1445008.4 17
204.1385 5977842.2 70
205.086 479711.4 5
205.1225 4882219 57
206.1177 1194215.9 14
206.1543 186001.6 2
208.1334 6259209.9 74
210.1488 1886415.5 22
214.1227 1655924.8 19
215.1067 1526607.7 18
220.1331 547429.7 6
222.1489 31552910.3 374
223.1569 1017018.9 12
224.1279 701129 8
224.1646 1784749.6 21
232.1333 4803364.4 56
233.1173 1204898.5 14
234.1489 2260192.9 26
235.1329 1584941.402 18
250.1439 84213379.6 999
251.1517 11179426.5 132
252.1594 11126049.5 131
288.1594 962746.7 11
306.1701 363028.8 4
342.1469 2534453 30
//
