ACCESSION: MSBNK-Athens_Univ-AU264302
RECORD_TITLE: Prochloraz BTS44596; LC-ESI-QTOF; MS2; CE: 20 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 2643
CH$NAME: Prochloraz BTS44596
CH$NAME: N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H15Cl3N2O3
CH$EXACT_MASS: 352.0148254
CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)NC=O
CH$IUPAC: InChI=1S/C13H15Cl3N2O3/c1-2-3-18(13(20)17-8-19)4-5-21-12-10(15)6-9(14)7-11(12)16/h6-8H,2-5H2,1H3,(H,17,19,20)
CH$LINK: PUBCHEM
CID:57472173
CH$LINK: INCHIKEY
RHDVQZWCBQXOJW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
23255241
CH$LINK: COMPTOX
DTXSID50891607
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 11.112 min
AC$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 353.0214
MS$FOCUSED_ION: PRECURSOR_M/Z 353.0221
MS$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$SPLASH: splash10-0a4i-0039000000-675fa07928b3a7cb3792
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
157.0962 C7H13N2O2+ 1 157.0972 -6.37
174.9695 C8ClN2O+ 5 174.9694 0.63
194.9164 CH2Cl3N2O3+ 2 194.9126 19.61
196.912 CH2Cl2[37]ClN2O3+ 1 196.9101 9.29
201.9806 C8H6Cl2NO+ 4 201.9821 -7.65
203.9791 C8H6Cl[37]ClNO+ 1 203.9797 -2.89
222.9471 C9HCl2N2O+ 3 222.946 4.8
224.9441 C9HCl[37]ClN2O+ 1 224.9436 1.99
237.9572 C11H4Cl2O2+ 2 237.9583 -4.57
239.9559 C11H4Cl[37]ClO2+ 1 239.9559 0.05
239.9738 C11H6Cl2O2+ 3 239.9739 -0.54
240.9776 C10[13]CH6Cl2O2+ 1 240.9778 -0.88
241.9707 C11H6Cl[37]ClO2+ 1 241.9715 -3.46
244.0272 C11H12Cl2NO+ 2 244.029 -7.36
245.0345 C11H13Cl2NO+ 2 245.0369 -9.6
246.0251 C11H12Cl[37]ClNO+ 1 246.0266 -6.13
247.0312 C11H13Cl[37]ClNO+ 1 247.0345 -13.25
265.953 C12H4Cl2O3+ 2 265.9532 -0.7
266.9553 C11[13]CH4Cl2O3+ 1 266.9571 -6.65
267.9498 C12H4Cl[37]ClO3+ 1 267.9508 -3.62
268.9538 C9H8Cl3O3+ 3 268.9534 1.78
269.9472 C8H7Cl3NO3+ 2 269.9486 -5.35
280.004 C11H13Cl3NO+ 1 280.0057 -6.15
281.0071 C10[13]CH13Cl3NO+ 1 281.0096 -9.14
282.0022 C11H13Cl2[37]ClNO+ 1 282.0033 -4.11
283.0073 C11H14Cl3O2+ 2 283.0054 6.93
283.9648 C9H9Cl3NO3+ 2 283.9643 1.93
284.0171 C11H15Cl3O2+ 3 284.0132 13.52
285.9605 C9H9Cl2[37]ClNO3+ 1 285.9619 -4.63
308.0003 C12H13Cl3NO2+ 1 308.0006 -1.14
309.0031 C11[13]CH13Cl3NO2+ 1 309.0045 -4.7
309.9973 C12H13Cl2[37]ClNO2+ 1 309.9982 -2.92
310.9998 C12H14Cl3O3+ 2 311.0003 -1.61
311.994 C11H13Cl3NO3+ 1 311.9956 -4.89
353.0206 C13H16Cl3N2O3+ 1 353.0221 -4.2
355.0188 C13H16Cl2[37]ClN2O3+ 1 355.0197 -2.47
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
157.0962 1496 8
174.9695 1572 8
194.9164 1256 7
196.912 960 5
201.9806 2496 14
203.9791 1476 8
222.9471 4696 26
224.9441 4048 22
237.9572 1656 9
239.9559 1360 7
239.9738 8276 46
240.9776 1132 6
241.9707 7676 43
244.0272 4904 27
245.0345 1984 11
246.0251 2288 12
247.0312 896 5
265.953 45092 255
266.9553 4660 26
267.9498 37288 211
268.9538 2340 13
269.9472 936 5
280.004 9332 52
281.0071 1548 8
282.0022 8040 45
283.0073 964 5
283.9648 2832 16
284.0171 952 5
285.9605 2724 15
308.0003 176080 999
309.0031 23472 133
309.9973 144476 819
310.9998 11268 63
311.994 2924 16
353.0206 3056 17
355.0188 3412 19
//
