ACCESSION: MSBNK-Athens_Univ-AU233559
RECORD_TITLE: Tepraloxydim; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 5.239 min
AC$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 340.1309
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$SPLASH: splash10-00di-0290000000-2d94772442cfefea6756
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
123.0799 C2H16ClO3- 3 123.0793 4.68
126.0184 C5H4NO3- 1 126.0197 -10.13
134.0246 C7H4NO2- 2 134.0248 -1.06
137.0573 C2H14ClO4- 1 137.0586 -9.5
152.0353 C7H6NO3- 1 152.0353 -0.05
153.0438 C7H7NO3- 1 153.0431 4.38
153.0923 C9H13O2- 3 153.0921 1.35
164.0707 C9H10NO2- 2 164.0717 -6.12
180.0668 C9H10NO3- 2 180.0666 0.81
181.0699 C8[13]CH10NO3- 1 181.0694 2.61
185.0334 C9H10ClO2- 1 185.0375 -21.88
195.1022 C11H15O3- 3 195.1027 -2.33
196.1055 C10[13]CH15O3- 1 196.1055 0.22
208.0988 C11H14NO3- 2 208.0979 4.28
220.0973 C12H14NO3- 2 220.0979 -2.8
221.1001 C11[13]CH14NO3- 1 221.1007 -2.96
222.1046 C10[13]C2H14NO3- 1 222.1041 2.17
236.091 C12H14NO4- 1 236.0928 -7.64
248.1267 C14H18NO3- 2 248.1292 -9.99
249.1295 C13[13]CH18NO3- 1 249.132 -10.28
250.1437 C14H20NO3- 2 250.1449 -4.79
251.1465 C13[13]CH20NO3- 1 251.1477 -4.72
340.136 C17H23ClNO4- 1 340.1321 11.35
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
123.0799 380 5
126.0184 1248 18
134.0246 1524 22
137.0573 336 5
152.0353 780 11
153.0438 1340 19
153.0923 1884 28
164.0707 368 5
180.0668 7228 107
181.0699 484 7
185.0334 1336 19
195.1022 9524 141
196.1055 1544 23
208.0988 596 8
220.0973 67052 999
221.1001 7368 109
222.1046 700 10
236.091 560 8
248.1267 2592 38
249.1295 368 5
250.1437 12612 187
251.1465 2232 33
340.136 372 5
//
