ACCESSION: MSBNK-Athens_Univ-AU233557
RECORD_TITLE: Tepraloxydim; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
DATE: 2019.03.28
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2335

CH$NAME: Tepraloxydim
CH$NAME: Tepraloxydim [ISO]
CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₄ClNO₄
CH$EXACT_MASS: 341.1393859
CH$SMILES: [H]\C(Cl)=C(\[H])CON=C(CC)C1=C(O)CC(CC1=O)C1CCOCC1
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: PUBCHEM CID:136055781
CH$LINK: INCHIKEY IOYNQIMAUDJVEI-ZFNPBRLTSA-N
CH$LINK: CHEMSPIDER 38772537
CH$LINK: COMPTOX DTXSID7034252

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.265 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 340.1316
MS$FOCUSED_ION: PRECURSOR_M/Z 340.1321
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0006-0019000000-1732dfe5b1ef54f3a8f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  153.0428 C7H7NO3- 1 153.0431 -2.08
  180.0663 C9H10NO3- 1 180.0666 -1.63
  220.097 C12H14NO3- 2 220.0979 -4.17
  221.098 C11[13]CH14NO3- 1 221.1007 -12.13
  250.1433 C14H20NO3- 2 250.1449 -6.18
  251.1471 C13[13]CH20NO3- 1 251.1477 -2.08
  265.1299 C14H19NO4- 3 265.132 -7.72
  340.1311 C17H23ClNO4- 1 340.1321 -2.88
  341.1348 C16[13]CH23ClNO4- 1 341.1349 -0.39
  342.1284 C17H23[37]ClNO4- 1 342.1286 -0.59
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  153.0428 912 11
  180.0663 1528 19
  220.097 4560 59
  221.098 392 5
  250.1433 6376 82
  251.1471 1036 13
  265.1299 680 8
  340.1311 77044 999
  341.1348 13660 177
  342.1284 21748 281
//