ACCESSION: MSBNK-Eawag-EQ317856
RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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: splash10-00si-4920000000-dc1c99729109cb86d275
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0345 C3H5O- 1 57.0346 -2.08
65.0397 C5H5- 1 65.0397 0.1
65.9985 C3NO- 1 65.9985 -0.87
66.0349 C4H4N- 1 66.0349 -0.19
67.0189 C4H3O- 1 67.0189 -0.87
82.0298 C4H4NO- 1 82.0298 0.03
83.0139 C4H3O2- 1 83.0139 0.45
83.0503 C5H7O- 1 83.0502 0.5
90.0349 C6H4N- 1 90.0349 0.19
92.0506 C6H6N- 1 92.0506 -0.14
93.0346 C6H5O- 2 93.0346 0.45
94.0297 C5H4NO- 1 94.0298 -1.04
96.0455 C5H6NO- 1 96.0455 0.13
105.0219 C6H3NO- 1 105.022 -0.69
106.0297 C6H4NO- 1 106.0298 -1.2
107.0377 C6H5NO- 1 107.0377 0.16
107.0503 C7H7O- 2 107.0502 0.67
108.0217 C6H4O2- 2 108.0217 0.3
108.0454 C6H6NO- 1 108.0455 -0.53
109.0295 C6H5O2- 2 109.0295 0.16
118.0301 C7H4NO- 1 118.0298 1.8
120.0091 C6H2NO2- 1 120.0091 0.15
120.0455 C7H6NO- 1 120.0455 0.27
120.0819 C8H10N- 1 120.0819 0.39
123.0816 C8H11O- 2 123.0815 0.91
126.02 C5H4NO3- 1 126.0197 2.8
134.0248 C7H4NO2- 1 134.0248 0.36
135.0326 C7H5NO2- 1 135.0326 0.1
135.0453 C8H7O2- 2 135.0452 0.94
136.0404 C7H6NO2- 1 136.0404 0.13
137.0609 C8H9O2- 2 137.0608 0.49
147.0325 C8H5NO2- 1 147.0326 -0.39
150.0196 C7H4NO3- 1 150.0197 -0.38
153.092 C9H13O2- 2 153.0921 -0.94
162.0559 C9H8NO2- 1 162.0561 -0.75
164.0716 C9H10NO2- 1 164.0717 -0.44
167.0226 C7H5NO4- 1 167.0224 1.4
178.0872 C10H12NO2- 1 178.0874 -0.8
220.0979 C12H14NO3- 1 220.0979 -0.12
233.1062 C13H15NO3- 1 233.1057 1.88
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
57.0345 150990.1 16
65.0397 75374.4 8
65.9985 7140629.4 782
66.0349 375670.6 41
67.0189 193340.9 21
82.0298 449383.7 49
83.0139 45606.3 4
83.0503 47202.8 5
90.0349 76898.8 8
92.0506 476066.6 52
93.0346 63691.9 6
94.0297 127596.5 13
96.0455 50416.9 5
105.0219 51312.7 5
106.0297 35178.6 3
107.0377 182199.3 19
107.0503 141307.4 15
108.0217 174470.2 19
108.0454 139964 15
109.0295 1598149 175
118.0301 129997.4 14
120.0091 2938305.5 322
120.0455 316068.8 34
120.0819 150624.3 16
123.0816 70990.8 7
126.02 30667.3 3
134.0248 9115909.1 999
135.0326 604834.9 66
135.0453 47025.3 5
136.0404 135679.2 14
137.0609 32395.6 3
147.0325 88066.2 9
150.0196 146594.9 16
153.092 55490.5 6
162.0559 369585.5 40
164.0716 36481.7 3
167.0226 167283.9 18
178.0872 769043.1 84
220.0979 4661623 510
233.1062 66851.8 7
//
