ACCESSION: MSBNK-Eawag-EQ317855
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 340.1324
MS$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: splash10-00e9-3960000000-3a251d39cb67ed951308
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 -0.32
65.0397 C5H5- 1 65.0397 0.56
65.9985 C3NO- 1 65.9985 -0.72
66.0349 C4H4N- 1 66.0349 -0.65
67.0189 C4H3O- 1 67.0189 -0.12
81.0348 C5H5O- 2 81.0346 2.36
81.0712 C6H9- 1 81.071 2.67
82.0298 C4H4NO- 1 82.0298 -0.33
83.0139 C4H3O2- 1 83.0139 0.69
83.0503 C5H7O- 1 83.0502 0.14
90.0349 C6H4N- 1 90.0349 0.08
92.0506 C6H6N- 1 92.0506 0.19
93.0346 C6H5O- 2 93.0346 0.45
94.0299 C5H4NO- 1 94.0298 0.24
95.0378 C5H5NO- 1 95.0377 1.87
95.0502 C6H7O- 1 95.0502 -0.3
96.0456 C5H6NO- 1 96.0455 0.96
105.0219 C6H3NO- 1 105.022 -1.45
106.0298 C6H4NO- 1 106.0298 -0.45
107.0377 C6H5NO- 1 107.0377 0.45
107.0503 C7H7O- 2 107.0502 0.11
108.0216 C6H4O2- 2 108.0217 -0.26
108.0455 C6H6NO- 1 108.0455 -0.35
109.0295 C6H5O2- 2 109.0295 0.34
110.0248 C5H4NO2- 1 110.0248 0.62
110.061 C6H8NO- 1 110.0611 -1.25
118.0299 C7H4NO- 1 118.0298 0.95
119.0501 C8H7O- 1 119.0502 -0.99
120.0091 C6H2NO2- 1 120.0091 0.32
120.0455 C7H6NO- 1 120.0455 0.35
120.0819 C8H10N- 1 120.0819 0.56
121.0295 C7H5O2- 2 121.0295 0.14
121.0534 C7H7NO- 1 121.0533 0.64
121.0659 C8H9O- 2 121.0659 0.26
122.0612 C7H8NO- 1 122.0611 0.76
123.0817 C8H11O- 2 123.0815 1.23
134.0248 C7H4NO2- 1 134.0248 0.51
135.0327 C7H5NO2- 1 135.0326 0.69
135.0452 C8H7O2- 2 135.0452 0.35
135.0816 C9H11O- 2 135.0815 0.38
136.0404 C7H6NO2- 1 136.0404 0.28
137.0607 C8H9O2- 2 137.0608 -0.61
144.0456 C9H6NO- 1 144.0455 1.13
146.0611 C9H8NO- 1 146.0611 -0.32
147.0325 C8H5NO2- 1 147.0326 -0.18
148.0406 C8H6NO2- 1 148.0404 1.07
148.0769 C9H10NO- 1 148.0768 0.49
149.097 C10H13O- 2 149.0972 -1.33
150.0197 C7H4NO3- 1 150.0197 0.42
150.0558 C8H8NO2- 1 150.0561 -1.68
150.0923 C9H12NO- 1 150.0924 -1.18
153.0922 C9H13O2- 2 153.0921 0.44
160.077 C10H10NO- 1 160.0768 1.2
162.0562 C9H8NO2- 1 162.0561 0.6
163.064 C9H9NO2- 1 163.0639 0.88
164.0718 C9H10NO2- 1 164.0717 0.66
165.0795 C9H11NO2- 1 165.0795 -0.1
167.0223 C7H5NO4- 1 167.0224 -0.64
176.1079 C11H14NO- 1 176.1081 -0.78
178.0873 C10H12NO2- 1 178.0874 -0.07
179.1074 C11H15O2- 2 179.1078 -1.86
195.1028 C11H15O3- 2 195.1027 0.78
196.0985 C10H14NO3- 1 196.0979 3.13
220.0979 C12H14NO3- 1 220.0979 0.15
221.118 C13H17O3- 2 221.1183 -1.44
233.1056 C13H15NO3- 1 233.1057 -0.57
236.0934 C12H14NO4- 1 236.0928 2.45
248.1294 C14H18NO3- 1 248.1292 0.62
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
57.0346 144565.6 9
65.0397 157310.5 10
65.9985 4893174.3 320
66.0349 775499.8 50
67.0189 223471.9 14
81.0348 65311.9 4
81.0712 42368.8 2
82.0298 554153.2 36
83.0139 44337.2 2
83.0503 267016.7 17
90.0349 47810.4 3
92.0506 904853.3 59
93.0346 65613.8 4
94.0299 212373.2 13
95.0378 41431.9 2
95.0502 50940.9 3
96.0456 68042.3 4
105.0219 36541.8 2
106.0298 29918.5 1
107.0377 161271 10
107.0503 227317.8 14
108.0216 69136.4 4
108.0455 292942 19
109.0295 2317109.7 151
110.0248 30413.5 1
110.061 74276.1 4
118.0299 59397.8 3
119.0501 173884.5 11
120.0091 1670050.1 109
120.0455 326349.3 21
120.0819 362928.4 23
121.0295 78158.8 5
121.0534 45752.8 3
121.0659 194928.2 12
122.0612 64054.4 4
123.0817 71232.8 4
134.0248 8962724.9 587
135.0327 573640.8 37
135.0452 143760 9
135.0816 56933.1 3
136.0404 271375.4 17
137.0607 200126 13
144.0456 51042.9 3
146.0611 47937.4 3
147.0325 51159.6 3
148.0406 76744 5
148.0769 125386.4 8
149.097 37529.4 2
150.0197 69131.3 4
150.0558 42233.6 2
150.0923 207743.5 13
153.0922 319220 20
160.077 63470.3 4
162.0562 729717.3 47
163.064 36660.8 2
164.0718 159742 10
165.0795 422426 27
167.0223 137522.1 9
176.1079 77202.7 5
178.0873 1300641.8 85
179.1074 37658.3 2
195.1028 392381 25
196.0985 34357.6 2
220.0979 15232643 999
221.118 75372 4
233.1056 240217.6 15
236.0934 47503.9 3
248.1294 373121.4 24
//
