ACCESSION: MSBNK-Eawag-EQ317801
RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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: splash10-0udl-0096000000-f4eeb9bd14484c173560
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 0.2
74.9995 C3H4Cl+ 1 74.9996 -1.79
83.0491 C5H7O+ 1 83.0491 -0.98
85.0647 C5H9O+ 1 85.0648 -0.6
93.0699 C7H9+ 1 93.0699 0.47
95.0491 C6H7O+ 1 95.0491 -0.22
96.0442 C5H6NO+ 1 96.0444 -1.67
98.0599 C5H8NO+ 1 98.06 -1.43
107.0856 C8H11+ 1 107.0855 0.87
109.0648 C7H9O+ 2 109.0648 0.17
110.06 C6H8NO+ 1 110.06 -0.46
117.0697 C9H9+ 1 117.0699 -1.17
119.0855 C9H11+ 1 119.0855 -0.14
121.0647 C8H9O+ 1 121.0648 -1
123.044 C7H7O2+ 2 123.0441 -0.7
123.0804 C8H11O+ 2 123.0804 -0.42
126.055 C6H8NO2+ 1 126.055 0.2
131.0855 C10H11+ 1 131.0855 0.02
135.0803 C9H11O+ 2 135.0804 -1.05
137.0597 C8H9O2+ 2 137.0597 0.25
138.0549 C7H8NO2+ 1 138.055 -0.69
140.0706 C7H10NO2+ 1 140.0706 0.04
143.0854 C11H11+ 1 143.0855 -0.75
145.1014 C11H13+ 1 145.1012 1.74
148.0758 C9H10NO+ 1 148.0757 0.67
149.0597 C9H9O2+ 2 149.0597 -0.04
159.0804 C11H11O+ 2 159.0804 -0.26
161.0598 C10H9O2+ 2 161.0597 0.52
161.0961 C11H13O+ 2 161.0961 0.18
163.1117 C11H15O+ 2 163.1117 -0.07
164.0704 C9H10NO2+ 1 164.0706 -1.31
166.0862 C9H12NO2+ 1 166.0863 -0.51
173.096 C12H13O+ 2 173.0961 -0.59
187.0753 C12H11O2+ 2 187.0754 -0.51
187.1118 C13H15O+ 2 187.1117 0.47
188.1071 C12H14NO+ 1 188.107 0.69
189.0911 C12H13O2+ 2 189.091 0.76
190.1228 C12H16NO+ 1 190.1226 0.68
191.1069 C12H15O2+ 2 191.1067 1.12
194.1178 C11H16NO2+ 1 194.1176 1
202.1229 C13H16NO+ 1 202.1226 1.09
204.1386 C13H18NO+ 1 204.1383 1.27
206.1179 C12H16NO2+ 1 206.1176 1.48
208.1333 C12H18NO2+ 1 208.1332 0.31
210.1489 C12H20NO2+ 1 210.1489 0.12
214.1227 C14H16NO+ 1 214.1226 0.23
215.1067 C14H15O2+ 2 215.1067 0.2
222.1489 C13H20NO2+ 1 222.1489 0.16
224.1281 C12H18NO3+ 1 224.1281 -0.04
224.1646 C13H22NO2+ 1 224.1645 0.6
232.1333 C14H18NO2+ 1 232.1332 0.37
233.1173 C14H17O3+ 2 233.1172 0.43
234.1488 C14H20NO2+ 1 234.1489 -0.15
250.1438 C14H20NO3+ 1 250.1438 0.32
251.1516 C14H21NO3+ 1 251.1516 -0.1
252.1593 C14H22NO3+ 1 252.1594 -0.52
288.1596 C17H22NO3+ 1 288.1594 0.66
306.1703 C17H24NO4+ 1 306.17 1.06
342.1467 C17H25ClNO4+ 1 342.1467 0.05
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
67.0542 195977.5 1
74.9995 1111096.6 5
83.0491 869342 4
85.0647 960906.4 5
93.0699 409933.6 2
95.0491 390575.5 2
96.0442 856087.9 4
98.0599 1242970.6 6
107.0856 397660 2
109.0648 217991.7 1
110.06 787794.2 4
117.0697 372326.2 1
119.0855 409171.5 2
121.0647 981317.4 5
123.044 196896.5 1
123.0804 231736.9 1
126.055 562075.3 2
131.0855 215908.7 1
135.0803 417267.3 2
137.0597 219224.7 1
138.0549 202397.3 1
140.0706 401907.6 2
143.0854 208613.4 1
145.1014 210284.9 1
148.0758 399909 2
149.0597 776173.4 4
159.0804 401121.1 2
161.0598 400017 2
161.0961 549002.3 2
163.1117 194362.4 1
164.0704 1901967.1 9
166.0862 11666221.5 61
173.096 434837.3 2
187.0753 531351.4 2
187.1118 1127973.2 5
188.1071 573044.3 3
189.0911 904362 4
190.1228 571370.1 2
191.1069 410317.8 2
194.1178 362872.9 1
202.1229 392372.9 2
204.1386 1162536.6 6
206.1179 369828.6 1
208.1333 1385787.8 7
210.1489 382316.4 2
214.1227 613145.9 3
215.1067 1808139.8 9
222.1489 9057126.1 47
224.1281 396429 2
224.1646 551356.9 2
232.1333 2972842.4 15
233.1173 2522000.9 13
234.1488 373762.6 1
250.1438 180534497.3 947
251.1516 32325744.2 169
252.1593 29785426.3 156
288.1596 1011326.6 5
306.1703 1447143.2 7
342.1467 190271781.7 999
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