ACCESSION: MSBNK-Eawag-EQ317851
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 340.1324
MS$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$SPLASH: splash10-0005-0095000000-dec1f963226e1a231dab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.9956 C3H4ClO- 1 90.9956 -0.51
  134.0248 C7H4NO2- 1 134.0248 -0.01
  191.0955 C11H13NO2- 1 191.0952 1.48
  206.1187 C12H16NO2- 1 206.1187 0.18
  219.0901 C12H13NO3- 1 219.0901 0.27
  220.0976 C12H14NO3- 1 220.0979 -1.53
  221.1183 C13H17O3- 2 221.1183 0.05
  230.1182 C14H16NO2- 1 230.1187 -2.01
  248.1293 C14H18NO3- 1 248.1292 0.33
  250.1448 C14H20NO3- 1 250.1449 -0.31
  340.1321 C17H23ClNO4- 1 340.1321 -0.03
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  90.9956 1479627.6 17
  134.0248 1405756.1 16
  191.0955 164894.9 1
  206.1187 864373.6 10
  219.0901 753610.2 8
  220.0976 1122431.8 13
  221.1183 444214.3 5
  230.1182 304122.8 3
  248.1293 85742512.7 999
  250.1448 2122809 24
  340.1321 60426963 704
//