ACCESSION: MSBNK-Athens_Univ-AU233560
RECORD_TITLE: Tepraloxydim; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 5.264 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 340.1314
MS$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$SPLASH: splash10-00di-0290000000-a271f884fa562f866204
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0085 C6H2NO2- 2 120.0091 -4.63
  126.0189 C5H4NO3- 1 126.0197 -5.79
  134.0242 C7H4NO2- 2 134.0248 -4.43
  135.0294 CH10ClNO4- 2 135.0304 -7.34
  136.0425 C7H6NO2- 1 136.0404 15.58
  152.0333 C7H6NO3- 1 152.0353 -13.29
  153.091 C3H18ClO4- 3 153.0899 6.92
  178.0869 C10H12NO2- 2 178.0874 -2.67
  180.0657 C9H10NO3- 1 180.0666 -5.06
  181.0681 C8[13]CH10NO3- 1 181.0694 -7.32
  195.1017 C14H13N- 3 195.1053 -18.89
  196.1053 C13[13]CH13N- 1 196.1082 -14.31
  220.0972 C12H14NO3- 2 220.0979 -3.09
  221.1009 C11[13]CH14NO3- 1 221.1007 0.91
  222.1065 C10[13]C2H14NO3- 1 222.1041 11.06
  248.1313 C14H18NO3- 2 248.1292 8.53
  250.142 C14H20NO3- 2 250.1449 -11.56
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  120.0085 712 11
  126.0189 480 7
  134.0242 4604 72
  135.0294 816 12
  136.0425 568 8
  152.0333 456 7
  153.091 1668 26
  178.0869 1568 24
  180.0657 2612 41
  181.0681 432 6
  195.1017 4432 70
  196.1053 864 13
  220.0972 63120 999
  221.1009 6944 109
  222.1065 828 13
  248.1313 1404 22
  250.142 1608 25
//