ACCESSION: MSBNK-Athens_Univ-AU233501
RECORD_TITLE: Tepraloxydim; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 POSITIVE
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 7.339 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 342.1466
MS$FOCUSED_ION: PRECURSOR_M/Z 342.1467
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0f6x-0089000000-1ce0d435026bfad83230
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  151.0312 C9H8Cl+ 1 151.0309 2.07
  166.0851 C3H17ClNO4+ 2 166.0841 5.97
  215.1063 C14H15O2+ 3 215.1067 -1.42
  222.1117 C12H16NO3+ 2 222.1125 -3.5
  222.1479 C13H20NO2+ 2 222.1489 -4.34
  232.1319 C8H23ClNO4+ 2 232.131 3.89
  233.1157 C14H17O3+ 3 233.1172 -6.47
  250.1437 C16H23Cl+ 2 250.1483 -18.49
  251.1489 C15[13]CH23Cl+ 1 251.1522 -12.9
  252.1581 C14H22NO3+ 2 252.1594 -5.2
  253.1617 C13[13]CH22NO3+ 1 253.1633 -6.59
  288.1599 C17H22NO3+ 1 288.1594 1.59
  306.1698 C17H24NO4+ 1 306.17 -0.45
  311.0285 C17H10ClNO3+ 1 311.0344 -19.02
  324.1358 C17H23ClNO3+ 1 324.1361 -0.89
  342.147 C17H25ClNO4+ 1 342.1467 0.96
  343.1506 C16[13]CH25ClNO4+ 1 343.1506 0.13
  344.1438 C17H25[37]ClNO4+ 1 344.1443 -1.47
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  151.0312 1404 5
  166.0851 8676 31
  215.1063 1640 5
  222.1117 4460 15
  222.1479 4912 17
  232.1319 2480 8
  233.1157 3408 12
  250.1437 238624 853
  251.1489 62596 223
  252.1581 34448 123
  253.1617 4836 17
  288.1599 1572 5
  306.1698 4484 16
  311.0285 1636 5
  324.1358 1916 6
  342.147 279184 999
  343.1506 40492 144
  344.1438 69720 249
//