ACCESSION: MSBNK-Athens_Univ-AU233558
RECORD_TITLE: Tepraloxydim; LC-ESI-QTOF; MS2; CE: 20 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 20 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$CHROMATOGRAPHY: RETENTION_TIME 5.256 min
AC$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 340.131
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$SPLASH: splash10-0fk9-0292000000-08ca812be10cf255f6f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
126.0193 C5H4NO3- 1 126.0197 -2.79
134.0254 C7H4NO2- 2 134.0248 4.47
139.0281 C6H5NO3- 1 139.0275 4.52
152.0367 C7H6NO3- 2 152.0353 9.36
153.0427 C7H7NO3- 1 153.0431 -2.81
153.0912 C9H13O2- 3 153.0921 -6.15
154.0492 C6[13]CH7NO3- 1 154.0459 21.03
180.0661 C9H10NO3- 1 180.0666 -2.64
181.0696 C8[13]CH10NO3- 1 181.0694 0.86
185.0314 C14H3N- 1 185.0271 23.26
186.033 C13[13]CH3N- 1 186.0299 16.8
195.1018 C8H18ClNO2- 3 195.1032 -6.92
196.106 C7[13]CH18ClNO2- 1 196.106 0.38
208.0984 C11H14NO3- 2 208.0979 2.15
213.0649 C11H14ClO2- 1 213.0688 -18.06
214.0654 C16H8N- 3 214.0662 -3.97
220.0973 C12H14NO3- 2 220.0979 -2.81
221.0994 C11[13]CH14NO3- 1 221.1007 -5.87
222.1041 C16H14O- 3 222.105 -4.29
233.122 C17H15N- 3 233.121 4.13
248.1298 C14H18NO3- 2 248.1292 2.32
249.1293 C13[13]CH18NO3- 1 249.132 -10.76
249.1367 C13[13]CH18NO3- 1 249.132 18.8
250.1441 C14H20NO3- 2 250.1449 -3.01
251.1492 C13[13]CH20NO3- 1 251.1477 5.96
252.1467 C12[13]C2H20NO3- 1 252.151 -17.27
265.1307 C14H19NO4- 2 265.132 -4.92
340.13 C17H23ClNO4- 1 340.1321 -6.1
341.1348 C16[13]CH23ClNO4- 1 341.1349 -0.3
342.1276 C17H23[37]ClNO4- 1 342.1286 -2.83
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
126.0193 1292 26
134.0254 844 17
139.0281 664 13
152.0367 720 14
153.0427 4948 101
153.0912 388 7
154.0492 640 13
180.0661 10076 207
181.0696 1164 23
185.0314 4344 89
186.033 444 9
195.1018 5216 107
196.106 608 12
208.0984 392 8
213.0649 596 12
214.0654 388 7
220.0973 48580 999
221.0994 4460 91
222.1041 944 19
233.122 396 8
248.1298 1852 38
249.1293 328 6
249.1367 320 6
250.1441 34508 709
251.1492 4492 92
252.1467 556 11
265.1307 652 13
340.13 15740 323
341.1348 2988 61
342.1276 5412 111
//
