ACCESSION: MSBNK-Eawag-EQ317852
RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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: splash10-0002-0090000000-23d47904b50f7d4c145d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9984 C3NO- 1 65.9985 -1.47
90.9956 C3H4ClO- 1 90.9956 0.26
109.0293 C6H5O2- 1 109.0295 -1.86
110.0613 C6H8NO- 1 110.0611 1.3
134.0248 C7H4NO2- 1 134.0248 0.21
135.0327 C7H5NO2- 1 135.0326 0.91
137.0608 C8H9O2- 2 137.0608 -0.1
153.0432 C7H7NO3- 1 153.0431 0.58
162.0563 C9H8NO2- 1 162.0561 1.53
163.0639 C9H9NO2- 1 163.0639 -0.1
165.0794 C9H11NO2- 1 165.0795 -0.83
176.108 C11H14NO- 1 176.1081 -0.55
180.0667 C9H10NO3- 1 180.0666 0.41
191.0952 C11H13NO2- 1 191.0952 0.17
195.1026 C11H15O3- 2 195.1027 -0.19
200.1079 C13H14NO- 1 200.1081 -0.99
206.1187 C12H16NO2- 1 206.1187 0.33
218.1185 C13H16NO2- 1 218.1187 -0.74
219.09 C12H13NO3- 1 219.0901 -0.42
220.098 C12H14NO3- 1 220.0979 0.42
221.1184 C13H17O3- 2 221.1183 0.19
230.1185 C14H16NO2- 1 230.1187 -0.71
248.1293 C14H18NO3- 1 248.1292 0.25
250.1448 C14H20NO3- 1 250.1449 -0.19
340.1321 C17H23ClNO4- 1 340.1321 -0.06
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
65.9984 163029.2 1
90.9956 2164545 22
109.0293 141142.1 1
110.0613 257967.2 2
134.0248 7923425.6 81
135.0327 229547.5 2
137.0608 287533.2 2
153.0432 150013.8 1
162.0563 453295.6 4
163.0639 753055 7
165.0794 156934.7 1
176.108 286608.4 2
180.0667 267597.9 2
191.0952 245886.6 2
195.1026 548004.9 5
200.1079 206697.7 2
206.1187 3261776.3 33
218.1185 486432.5 5
219.09 557240.2 5
220.098 5101566.6 52
221.1184 1359344.6 14
230.1185 670282 6
248.1293 96750252.1 999
250.1448 3259844.2 33
340.1321 868522.8 8
//
