ACCESSION: MSBNK-Eawag-EQ317853
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 340.1324
MS$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: splash10-0002-0290000000-bf5fe0cd13502dca9c14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 -0.5
65.9984 C3NO- 1 65.9985 -1.93
66.0349 C4H4N- 1 66.0349 -0.65
81.0346 C5H5O- 1 81.0346 -0.23
82.0299 C4H4NO- 1 82.0298 0.52
83.0139 C4H3O2- 2 83.0139 1.17
83.0503 C5H7O- 1 83.0502 0.62
90.9957 C3H4ClO- 1 90.9956 0.48
92.0506 C6H6N- 1 92.0506 0.73
93.0347 C6H5O- 2 93.0346 1.52
94.0299 C5H4NO- 1 94.0298 0.45
96.0456 C5H6NO- 1 96.0455 1.17
107.0503 C7H7O- 2 107.0502 0.2
108.0455 C6H6NO- 1 108.0455 0.02
109.0295 C6H5O2- 2 109.0295 -0.21
110.0248 C5H4NO2- 1 110.0248 0.25
110.0612 C6H8NO- 1 110.0611 0.39
112.077 C6H10NO- 1 112.0768 1.54
118.0299 C7H4NO- 1 118.0298 0.19
120.0091 C6H2NO2- 1 120.0091 -0.27
120.0455 C7H6NO- 1 120.0455 0.02
120.0819 C8H10N- 1 120.0819 0.23
121.0533 C7H7NO- 1 121.0533 0.23
121.0658 C8H9O- 2 121.0659 -0.65
122.0613 C7H8NO- 1 122.0611 1
123.0817 C8H11O- 2 123.0815 1.07
126.0199 C5H4NO3- 1 126.0197 2.01
134.0248 C7H4NO2- 1 134.0248 0.51
135.0326 C7H5NO2- 1 135.0326 0.47
135.045 C8H7O2- 2 135.0452 -1.13
136.0402 C7H6NO2- 1 136.0404 -1.56
137.061 C8H9O2- 2 137.0608 1.66
144.0455 C9H6NO- 1 144.0455 0.09
145.0533 C9H7NO- 1 145.0533 0.05
146.0613 C9H8NO- 1 146.0611 0.98
148.0771 C9H10NO- 1 148.0768 2.38
148.1128 C10H14N- 1 148.1132 -2.25
149.097 C10H13O- 2 149.0972 -1.47
150.0559 C8H8NO2- 1 150.0561 -0.75
150.0924 C9H12NO- 1 150.0924 -0.12
153.0921 C9H13O2- 2 153.0921 0.11
158.0976 C11H12N- 1 158.0975 0.49
161.0849 C10H11NO- 1 161.0846 1.97
162.0561 C9H8NO2- 1 162.0561 0.3
162.0925 C10H12NO- 1 162.0924 0.69
163.0639 C9H9NO2- 1 163.0639 0.39
164.0719 C9H10NO2- 1 164.0717 1.08
165.0795 C9H11NO2- 1 165.0795 -0.35
165.0921 C10H13O2- 2 165.0921 -0.14
167.0229 C7H5NO4- 1 167.0224 2.96
174.0922 C11H12NO- 1 174.0924 -1.31
176.108 C11H14NO- 1 176.1081 -0.5
178.0879 C10H12NO2- 1 178.0874 2.8
178.1238 C11H16NO- 1 178.1237 0.57
179.1077 C11H15O2- 2 179.1078 -0.3
180.067 C9H10NO3- 1 180.0666 2.18
192.103 C11H14NO2- 1 192.103 -0.22
195.1027 C11H15O3- 2 195.1027 0.42
200.1081 C13H14NO- 1 200.1081 -0.09
204.1032 C12H14NO2- 1 204.103 1.16
206.1188 C12H16NO2- 1 206.1187 0.47
218.1182 C13H16NO2- 1 218.1187 -2.07
220.098 C12H14NO3- 1 220.0979 0.24
221.1183 C13H17O3- 2 221.1183 -0.04
222.1135 C12H16NO3- 1 222.1136 -0.21
230.1187 C14H16NO2- 1 230.1187 0.29
233.1056 C13H15NO3- 1 233.1057 -0.74
236.0927 C12H14NO4- 1 236.0928 -0.47
248.1293 C14H18NO3- 1 248.1292 0.37
250.1448 C14H20NO3- 1 250.1449 -0.07
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
57.0346 59179 1
65.9984 769093.5 19
66.0349 457530.6 11
81.0346 48105.6 1
82.0299 86601.1 2
83.0139 176662.8 4
83.0503 321630 8
90.9957 422085.7 10
92.0506 469370.4 11
93.0347 57070.3 1
94.0299 153907 3
96.0456 97588.1 2
107.0503 179477.7 4
108.0455 448384.7 11
109.0295 623442.8 15
110.0248 47316 1
110.0612 552645 14
112.077 57560 1
118.0299 80339.5 2
120.0091 74878.1 1
120.0455 70424.7 1
120.0819 138027.4 3
121.0533 164896.9 4
121.0658 85257.7 2
122.0613 200545.3 5
123.0817 66133 1
126.0199 47479.9 1
134.0248 8921848 226
135.0326 189221.7 4
135.045 78371.8 1
136.0402 251418.2 6
137.061 319757.9 8
144.0455 73285.2 1
145.0533 339962.7 8
146.0613 42139.1 1
148.0771 47565.7 1
148.1128 40410.9 1
149.097 83683.5 2
150.0559 75388.6 1
150.0924 537764.6 13
153.0921 625897.1 15
158.0976 83401.7 2
161.0849 65376.7 1
162.0561 633240.6 16
162.0925 42823.9 1
163.0639 944196.4 23
164.0719 359276.2 9
165.0795 950022.2 24
165.0921 169457.4 4
167.0229 54299.9 1
174.0922 75983.5 1
176.108 946914.8 24
178.0879 44317.5 1
178.1238 168578.3 4
179.1077 208996.5 5
180.067 250658 6
192.103 74690.5 1
195.1027 1613033.4 40
200.1081 271081.8 6
204.1032 82123.4 2
206.1188 1795265.5 45
218.1182 386174.1 9
220.098 17576621.9 446
221.1183 2062855.2 52
222.1135 50471.7 1
230.1187 220757.3 5
233.1056 435660.4 11
236.0927 184254 4
248.1293 39334292.2 999
250.1448 1470561.7 37
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