ACCESSION: MSBNK-Eawag-EQ317854
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 340.1324
MS$FOCUSED_ION: PRECURSOR_M/Z 340.1321
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: splash10-00di-1690000000-56aee00c5ddf4c09be20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0345 C3H5O- 1 57.0346 -1.02
65.0397 C5H5- 1 65.0397 -0.06
65.9985 C3NO- 1 65.9985 -0.87
66.0349 C4H4N- 1 66.0349 -0.19
67.0189 C4H3O- 1 67.0189 -0.27
81.0346 C5H5O- 1 81.0346 0.51
81.0709 C6H9- 1 81.071 -0.66
82.03 C4H4NO- 1 82.0298 1.62
83.0139 C4H3O2- 2 83.0139 0.93
83.0503 C5H7O- 1 83.0502 0.38
90.9956 C3H4ClO- 1 90.9956 -0.51
92.0506 C6H6N- 1 92.0506 0.4
93.0347 C6H5O- 2 93.0346 0.88
94.0299 C5H4NO- 1 94.0298 0.88
95.0378 C5H5NO- 1 95.0377 1.03
95.0503 C6H7O- 2 95.0502 0.75
96.0455 C5H6NO- 1 96.0455 0.24
107.0377 C6H5NO- 1 107.0377 0.16
107.0503 C7H7O- 2 107.0502 0.2
108.0456 C6H6NO- 1 108.0455 0.58
109.0295 C6H5O2- 2 109.0295 0.25
110.0247 C5H4NO2- 1 110.0248 -0.65
110.0612 C6H8NO- 1 110.0611 0.39
112.0767 C6H10NO- 1 112.0768 -0.42
118.03 C7H4NO- 1 118.0298 1.12
119.0502 C8H7O- 2 119.0502 0.01
120.0092 C6H2NO2- 1 120.0091 0.73
120.0456 C7H6NO- 1 120.0455 0.52
120.0819 C8H10N- 1 120.0819 0.56
121.0295 C7H5O2- 2 121.0295 -0.02
121.0534 C7H7NO- 1 121.0533 0.48
121.0659 C8H9O- 2 121.0659 -0.15
122.0613 C7H8NO- 1 122.0611 1.25
123.0816 C8H11O- 2 123.0815 0.26
134.0248 C7H4NO2- 1 134.0248 0.43
135.0327 C7H5NO2- 1 135.0326 0.99
135.0453 C8H7O2- 2 135.0452 0.94
135.0815 C9H11O- 2 135.0815 -0.21
136.0404 C7H6NO2- 1 136.0404 0.28
137.0608 C8H9O2- 2 137.0608 -0.31
144.0455 C9H6NO- 1 144.0455 0.02
145.0533 C9H7NO- 1 145.0533 -0.36
148.0406 C8H6NO2- 1 148.0404 1.2
148.0771 C9H10NO- 1 148.0768 2.25
148.1133 C10H14N- 1 148.1132 1.06
149.0968 C10H13O- 1 149.0972 -2.27
150.056 C8H8NO2- 1 150.0561 -0.61
150.0924 C9H12NO- 1 150.0924 -0.05
151.0639 C8H9NO2- 1 151.0639 0.09
153.0921 C9H13O2- 2 153.0921 0.11
158.0977 C11H12N- 1 158.0975 1.12
160.0771 C10H10NO- 1 160.0768 1.83
161.0842 C10H11NO- 1 161.0846 -2.31
162.0562 C9H8NO2- 1 162.0561 0.73
162.0921 C10H12NO- 1 162.0924 -2.39
163.0639 C9H9NO2- 1 163.0639 0.2
164.0719 C9H10NO2- 1 164.0717 1.08
165.0796 C9H11NO2- 1 165.0795 0.2
174.0922 C11H12NO- 1 174.0924 -1.31
176.1078 C11H14NO- 1 176.1081 -1.41
178.0873 C10H12NO2- 1 178.0874 -0.24
178.1237 C11H16NO- 1 178.1237 0.01
179.1075 C11H15O2- 2 179.1078 -1.36
180.0668 C9H10NO3- 1 180.0666 0.91
188.0716 C11H10NO2- 1 188.0717 -0.6
192.1036 C11H14NO2- 1 192.103 3.22
195.1028 C11H15O3- 2 195.1027 0.47
196.0982 C10H14NO3- 1 196.0979 1.34
200.108 C13H14NO- 1 200.1081 -0.54
204.103 C12H14NO2- 1 204.103 0.09
206.1186 C12H16NO2- 1 206.1187 -0.21
218.1181 C13H16NO2- 1 218.1187 -2.76
220.098 C12H14NO3- 1 220.0979 0.24
221.1182 C13H17O3- 2 221.1183 -0.62
222.1136 C12H16NO3- 1 222.1136 0.19
233.1057 C13H15NO3- 1 233.1057 -0.31
236.0928 C12H14NO4- 1 236.0928 -0.05
248.1293 C14H18NO3- 1 248.1292 0.5
250.1449 C14H20NO3- 1 250.1449 0.33
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
57.0345 167991.9 6
65.0397 56859.9 2
65.9985 2262972.1 93
66.0349 707610.9 29
67.0189 64987.9 2
81.0346 155640.5 6
81.0709 60159.2 2
82.03 216325.8 8
83.0139 142084.7 5
83.0503 415736 17
90.9956 135056.9 5
92.0506 784845.9 32
93.0347 75355.3 3
94.0299 203812.1 8
95.0378 54419.4 2
95.0503 77135.6 3
96.0455 77406.7 3
107.0377 178082.6 7
107.0503 320064 13
108.0456 490035.6 20
109.0295 1656890.6 68
110.0247 50107.3 2
110.0612 373755.4 15
112.0767 45676.8 1
118.03 52551.9 2
119.0502 167665.1 6
120.0092 419283.2 17
120.0456 215288.1 8
120.0819 461447 19
121.0295 41937.8 1
121.0534 125798.2 5
121.0659 154180.6 6
122.0613 144087.2 5
123.0816 255660.1 10
134.0248 7841749.4 323
135.0327 259509.1 10
135.0453 147294.4 6
135.0815 62584.7 2
136.0404 241004.2 9
137.0608 236666.5 9
144.0455 47853.3 1
145.0533 253679.8 10
148.0406 55595.5 2
148.0771 180828.6 7
148.1133 52325.6 2
149.0968 141671.7 5
150.056 67870.7 2
150.0924 581433.3 24
151.0639 40009 1
153.0921 945460.2 39
158.0977 66186 2
160.0771 70273.2 2
161.0842 36387.6 1
162.0562 834037.9 34
162.0921 48389.5 1
163.0639 333801.8 13
164.0719 512079.5 21
165.0796 928431.4 38
174.0922 75462 3
176.1078 400333.1 16
178.0873 451022.8 18
178.1237 158297.2 6
179.1075 42696.7 1
180.0668 62654.2 2
188.0716 70694.3 2
192.1036 92426.4 3
195.1028 1296310.7 53
196.0982 59282.8 2
200.108 36810.8 1
204.103 72689.1 3
206.1186 432645.8 17
218.1181 75048.1 3
220.098 24191996.8 999
221.1182 793735.7 32
222.1136 55498.7 2
233.1057 442285.6 18
236.0928 215953.3 8
248.1293 5912891.4 244
250.1449 141527.8 5
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