ACCESSION: MSBNK-Eawag-EQ317805
RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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: splash10-0002-9800000000-c4805396601291b9ceaf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0231 C4H3+ 1 51.0229 4.18
55.0545 C4H7+ 1 55.0542 4.6
56.0497 C3H6N+ 1 56.0495 3.65
57.0337 C3H5O+ 1 57.0335 3.84
57.0576 C3H7N+ 1 57.0573 4.55
58.0653 C3H8N+ 1 58.0651 3
65.0387 C5H5+ 1 65.0386 1.59
66.034 C4H4N+ 1 66.0338 2.19
66.0465 C5H6+ 1 66.0464 1.79
67.0417 C4H5N+ 1 67.0417 1.33
67.0543 C5H7+ 1 67.0542 1.09
68.0495 C4H6N+ 1 68.0495 0.95
69.0335 C4H5O+ 1 69.0335 0.42
69.0699 C5H9+ 1 69.0699 0.34
70.0288 C3H4NO+ 1 70.0287 0.71
70.0652 C4H8N+ 1 70.0651 0.92
71.0128 C3H3O2+ 1 71.0128 0.9
71.0493 C4H7O+ 1 71.0491 1.81
71.073 C4H9N+ 1 71.073 0.41
72.0444 C3H6NO+ 1 72.0444 0.27
72.0808 C4H10N+ 1 72.0808 0.48
74.9996 C3H4Cl+ 1 74.9996 0.21
77.0386 C6H5+ 1 77.0386 -0.22
78.0465 C6H6+ 1 78.0464 1
79.0542 C6H7+ 1 79.0542 0.3
80.0495 C5H6N+ 1 80.0495 -0.2
80.0621 C6H8+ 1 80.0621 0.23
81.0335 C5H5O+ 1 81.0335 0.36
81.0573 C5H7N+ 1 81.0573 0.12
81.0699 C6H9+ 1 81.0699 0.29
82.0652 C5H8N+ 1 82.0651 0.3
83.0492 C5H7O+ 1 83.0491 0.23
84.0444 C4H6NO+ 1 84.0444 0.71
84.0809 C5H10N+ 1 84.0808 1
91.0542 C7H7+ 1 91.0542 0.15
92.0495 C6H6N+ 1 92.0495 0.59
92.062 C7H8+ 1 92.0621 -0.56
93.0573 C6H7N+ 1 93.0573 0.1
93.0699 C7H9+ 1 93.0699 0.14
94.0652 C6H8N+ 1 94.0651 0.26
95.0492 C6H7O+ 2 95.0491 0.2
95.073 C6H9N+ 1 95.073 -0.01
95.0856 C7H11+ 1 95.0855 0.35
96.0444 C5H6NO+ 1 96.0444 0.31
96.0807 C6H10N+ 1 96.0808 -0.89
97.0522 C5H7NO+ 1 97.0522 0.25
97.0649 C6H9O+ 1 97.0648 1.02
98.0601 C5H8NO+ 1 98.06 0.3
100.0757 C5H10NO+ 1 100.0757 -0.3
103.0543 C8H7+ 1 103.0542 0.52
104.0496 C7H6N+ 1 104.0495 0.91
104.0622 C8H8+ 1 104.0621 1.14
105.0448 C6H5N2+ 1 105.0447 0.53
105.0699 C8H9+ 1 105.0699 0.41
106.0652 C7H8N+ 1 106.0651 0.61
107.0492 C7H7O+ 2 107.0491 0.55
107.073 C7H9N+ 1 107.073 0.74
107.0857 C8H11+ 1 107.0855 1.24
108.0444 C6H6NO+ 1 108.0444 0.46
108.0808 C7H10N+ 1 108.0808 0.32
109.0285 C6H5O2+ 2 109.0284 0.5
109.0523 C6H7NO+ 1 109.0522 0.59
109.0649 C7H9O+ 2 109.0648 0.63
109.0886 C7H11N+ 1 109.0886 -0.01
109.1013 C8H13+ 1 109.1012 0.85
110.0601 C6H8NO+ 1 110.06 0.36
110.0965 C7H12N+ 1 110.0964 0.4
111.0441 C6H7O2+ 2 111.0441 0.22
111.0679 C6H9NO+ 1 111.0679 0.31
111.0804 C7H11O+ 1 111.0804 -0.37
112.0758 C6H10NO+ 1 112.0757 1.07
113.0834 C6H11NO+ 1 113.0835 -1.29
114.0915 C6H12NO+ 1 114.0913 1.84
115.0543 C9H7+ 1 115.0542 0.46
116.062 C9H8+ 1 116.0621 -0.7
117.0573 C8H7N+ 1 117.0573 0.25
117.0699 C9H9+ 1 117.0699 -0.06
118.0651 C8H8N+ 1 118.0651 -0.13
119.0492 C8H7O+ 2 119.0491 0.24
119.0607 C7H7N2+ 1 119.0604 2.56
119.073 C8H9N+ 1 119.073 0.83
119.0856 C9H11+ 1 119.0855 0.78
120.0443 C7H6NO+ 1 120.0444 -0.42
120.0572 C8H8O+ 2 120.057 1.86
120.0808 C8H10N+ 1 120.0808 0.37
121.0648 C8H9O+ 2 121.0648 0.24
122.0601 C7H8NO+ 1 122.06 0.16
122.0965 C8H12N+ 1 122.0964 0.69
123.0439 C7H7O2+ 1 123.0441 -1.51
123.068 C7H9NO+ 1 123.0679 1.01
123.0805 C8H11O+ 2 123.0804 0.48
124.0393 C6H6NO2+ 1 124.0393 0.12
124.0757 C7H10NO+ 1 124.0757 0.4
126.055 C6H8NO2+ 1 126.055 0.44
128.062 C10H8+ 1 128.0621 -0.01
129.0699 C10H9+ 1 129.0699 0.18
130.0652 C9H8N+ 1 130.0651 0.49
130.0779 C10H10+ 1 130.0777 1.83
131.0492 C9H7O+ 2 131.0491 0.37
131.073 C9H9N+ 1 131.073 0.07
131.0856 C10H11+ 1 131.0855 0.79
132.057 C9H8O+ 2 132.057 0.26
132.0808 C9H10N+ 1 132.0808 0.34
133.0522 C8H7NO+ 1 133.0522 0.26
133.0649 C9H9O+ 2 133.0648 0.67
133.0887 C9H11N+ 1 133.0886 0.52
133.1013 C10H13+ 1 133.1012 1.08
134.0599 C8H8NO+ 1 134.06 -0.67
134.0966 C9H12N+ 1 134.0964 1.08
135.044 C8H7O2+ 2 135.0441 -0.64
135.0683 C8H9NO+ 1 135.0679 3.37
135.0805 C9H11O+ 2 135.0804 0.36
136.0757 C8H10NO+ 1 136.0757 0.14
137.0598 C8H9O2+ 2 137.0597 0.32
137.0834 C8H11NO+ 1 137.0835 -0.48
138.055 C7H8NO2+ 1 138.055 0.47
138.0914 C8H12NO+ 1 138.0913 0.14
139.0634 C7H9NO2+ 1 139.0628 4.39
140.0706 C7H10NO2+ 1 140.0706 0.18
141.0702 C11H9+ 1 141.0699 1.94
142.05 C6H8NO3+ 1 142.0499 0.71
142.0655 C10H8N+ 1 142.0651 2.78
142.0779 C11H10+ 1 142.0777 1.04
143.0731 C10H9N+ 1 143.073 0.97
143.0855 C11H11+ 1 143.0855 0.02
144.0568 C10H8O+ 2 144.057 -0.95
144.0811 C10H10N+ 1 144.0808 2.39
144.0935 C11H12+ 1 144.0934 1.17
145.0648 C10H9O+ 2 145.0648 0.34
145.0887 C10H11N+ 1 145.0886 0.82
145.1013 C11H13+ 1 145.1012 0.85
146.0602 C9H8NO+ 1 146.06 0.96
146.0965 C10H12N+ 1 146.0964 0.23
147.0441 C9H7O2+ 2 147.0441 0.44
147.0679 C9H9NO+ 1 147.0679 0.03
147.0805 C10H11O+ 2 147.0804 0.33
147.1041 C10H13N+ 1 147.1043 -1.16
148.0756 C9H10NO+ 1 148.0757 -0.41
148.1122 C10H14N+ 1 148.1121 0.57
149.0598 C9H9O2+ 2 149.0597 0.3
150.0914 C9H12NO+ 1 150.0913 0.53
152.0707 C8H10NO2+ 1 152.0706 0.56
153.07 C12H9+ 1 153.0699 1
154.0776 C12H10+ 1 154.0777 -0.4
155.0602 C10H7N2+ 1 155.0604 -1.13
155.0851 C12H11+ 1 155.0855 -3.01
157.0649 C11H9O+ 2 157.0648 0.44
157.1016 C12H13+ 1 157.1012 2.63
158.073 C11H10O+ 2 158.0726 2.3
158.0964 C11H12N+ 1 158.0964 -0.1
159.0804 C11H11O+ 2 159.0804 -0.07
159.1041 C11H13N+ 1 159.1043 -1.01
160.0758 C10H10NO+ 1 160.0757 0.81
160.112 C11H14N+ 1 160.1121 -0.47
161.0598 C10H9O2+ 2 161.0597 0.27
161.0836 C10H11NO+ 1 161.0835 0.46
161.0961 C11H13O+ 2 161.0961 0.12
162.0554 C9H8NO2+ 1 162.055 2.75
162.0914 C10H12NO+ 1 162.0913 0.31
163.0626 C9H9NO2+ 1 163.0628 -1.04
164.0706 C9H10NO2+ 1 164.0706 -0.15
164.107 C10H14NO+ 1 164.107 -0.06
166.0862 C9H12NO2+ 1 166.0863 -0.09
170.0966 C12H12N+ 1 170.0964 1.2
172.0754 C11H10NO+ 1 172.0757 -1.51
173.0842 C11H11NO+ 1 173.0835 3.9
174.0916 C11H12NO+ 1 174.0913 1.26
176.0709 C10H10NO2+ 1 176.0706 1.73
176.1075 C11H14NO+ 1 176.107 2.84
186.0919 C12H12NO+ 1 186.0913 2.79
188.107 C12H14NO+ 1 188.107 0.1
190.0865 C11H12NO2+ 1 190.0863 1.34
192.1383 C12H18NO+ 1 192.1383 -0.06
194.1181 C11H16NO2+ 1 194.1176 2.91
222.1492 C13H20NO2+ 1 222.1489 1.78
234.149 C14H20NO2+ 1 234.1489 0.7
PK$NUM_PEAK: 176
PK$PEAK: m/z int. rel.int.
51.0231 81188.9 2
55.0545 113250.7 3
56.0497 1241861.9 36
57.0337 177529.8 5
57.0576 203341.7 5
58.0653 370904.8 10
65.0387 2192756.8 64
66.034 98760.4 2
66.0465 353445 10
67.0417 1591365.9 46
67.0543 7171262.2 211
68.0495 4653769.1 137
69.0335 2000914.4 59
69.0699 677997.1 19
70.0288 483716.8 14
70.0652 1536389.4 45
71.0128 203852 6
71.0493 170177.7 5
71.073 390666.5 11
72.0444 1424989.2 42
72.0808 666745.3 19
74.9996 7456060.6 219
77.0386 2502413.3 73
78.0465 134974.7 3
79.0542 10972285.3 323
80.0495 1884613.5 55
80.0621 204512.8 6
81.0335 2054164.9 60
81.0573 437765.3 12
81.0699 4845987.9 142
82.0652 4875780.8 143
83.0492 6068551.3 179
84.0444 516584.7 15
84.0809 464772.2 13
91.0542 19476181.5 574
92.0495 172055.5 5
92.062 203146.1 5
93.0573 1675804.6 49
93.0699 9129763 269
94.0652 6388744.4 188
95.0492 7831116.3 231
95.073 399394 11
95.0856 1478519.9 43
96.0444 14975578.5 441
96.0807 1119606.3 33
97.0522 1469650.3 43
97.0649 563198.1 16
98.0601 33866355.6 999
100.0757 95285.4 2
103.0543 6799048.4 200
104.0496 177103.5 5
104.0622 113015.8 3
105.0448 2877000.6 84
105.0699 7837542.7 231
106.0652 1357044.7 40
107.0492 1827081.3 53
107.073 433816 12
107.0857 1358008 40
108.0444 1076157.1 31
108.0808 9251250.4 272
109.0285 536748.5 15
109.0523 361864.2 10
109.0649 2439863.5 71
109.0886 457835.4 13
109.1013 142126 4
110.0601 8671234 255
110.0965 2697023.6 79
111.0441 2484028.5 73
111.0679 2708122.4 79
111.0804 145934.6 4
112.0758 221593.3 6
113.0834 147917.8 4
114.0915 955710.4 28
115.0543 2515055.6 74
116.062 810266.7 23
117.0573 664540.2 19
117.0699 2706028.3 79
118.0651 1509563.5 44
119.0492 1310195.4 38
119.0607 194608.9 5
119.073 525074.7 15
119.0856 2096791.7 61
120.0443 664028.5 19
120.0572 149656 4
120.0808 1484845 43
121.0648 16439269.5 484
122.0601 2909840.6 85
122.0965 631538.5 18
123.0439 394566.1 11
123.068 104753.9 3
123.0805 188247.8 5
124.0393 1776909.5 52
124.0757 1724227.7 50
126.055 2203947.7 65
128.062 1979689 58
129.0699 1770842.1 52
130.0652 1009678.4 29
130.0779 764038.5 22
131.0492 602711.1 17
131.073 593995.3 17
131.0856 1457047.1 42
132.057 159478.2 4
132.0808 1641274.5 48
133.0522 362905.9 10
133.0649 950728.1 28
133.0887 201228.1 5
133.1013 195471.9 5
134.0599 438330.6 12
134.0966 750385.2 22
135.044 96247.1 2
135.0683 91768.2 2
135.0805 576324.3 17
136.0757 6885555.5 203
137.0598 762197.4 22
137.0834 473026.6 13
138.055 659786.8 19
138.0914 6012423.1 177
139.0634 111065.3 3
140.0706 152572.5 4
141.0702 804518.5 23
142.05 2005815.1 59
142.0655 131227.5 3
142.0779 468735.9 13
143.0731 420312 12
143.0855 419680.9 12
144.0568 355878.2 10
144.0811 758838.1 22
144.0935 147056.8 4
145.0648 799350.4 23
145.0887 543721.3 16
145.1013 189820.6 5
146.0602 1057384.3 31
146.0965 534995.1 15
147.0441 1490387 43
147.0679 360527.5 10
147.0805 431356.5 12
147.1041 115956.1 3
148.0756 2364200.6 69
148.1122 380351.5 11
149.0598 8414476.5 248
150.0914 464551.2 13
152.0707 214984 6
153.07 193074.6 5
154.0776 223164.9 6
155.0602 217415.3 6
155.0851 78854.7 2
157.0649 338211.3 9
157.1016 91737.3 2
158.073 218181 6
158.0964 651539.9 19
159.0804 393458.3 11
159.1041 105482.4 3
160.0758 829328.7 24
160.112 426706.5 12
161.0598 537033.6 15
161.0836 392763.3 11
161.0961 123576.3 3
162.0554 122230.5 3
162.0914 581493.8 17
163.0626 110775 3
164.0706 2121895.7 62
164.107 166378 4
166.0862 6931113.2 204
170.0966 192761.3 5
172.0754 180537.4 5
173.0842 122821.4 3
174.0916 558134.8 16
176.0709 227250.3 6
176.1075 110877.8 3
186.0919 167163.3 4
188.107 140341.7 4
190.0865 122553.9 3
192.1383 98555.6 2
194.1181 97724.6 2
222.1492 109879.9 3
234.149 743883.6 21
//
