ACCESSION: MSBNK-Athens_Univ-AU264303
RECORD_TITLE: Prochloraz BTS44596; LC-ESI-QTOF; MS2; CE: 30 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 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$CHROMATOGRAPHY: RETENTION_TIME 11.114 min
AC$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 353.0213
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$SPLASH: splash10-0avi-0393000000-ff9f9a8199a2359336de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
129.1 C6H13N2O+ 1 129.1022 -17.66
157.098 C7H13N2O2+ 2 157.0972 5.27
158.9741 CH10Cl3O2+ 5 158.9741 0.34
159.9821 CH11Cl3O2+ 5 159.9819 1.05
160.9719 CH10Cl2[37]ClO2+ 1 160.9717 1.49
166.0043 C2H10Cl2NO3+ 5 166.0032 6.26
166.9204 C5H2Cl3+ 2 166.9217 -7.73
167.012 C11H3O2+ 5 167.0128 -4.78
168.0002 C2H10Cl[37]ClNO3+ 1 168.0008 -3.43
168.9198 C5H2Cl2[37]Cl+ 1 168.9193 3.12
173.9849 C10H3ClO+ 5 173.9867 -10.17
174.9698 C8ClN2O+ 5 174.9694 2.45
175.9777 C8HClN2O+ 5 175.9772 2.81
175.9849 C10H3[37]ClO+ 1 175.9843 3.38
176.9663 C8[37]ClN2O+ 1 176.967 -3.85
179.9277 C6H3Cl3+ 3 179.9295 -9.88
186.9708 C8H5Cl2O+ 5 186.9712 -2.25
187.9767 C2H11Cl3O3+ 5 187.9768 -0.9
194.9149 C6H2Cl3O+ 2 194.9166 -8.4
194.9527 C7H6Cl3+ 4 194.953 -1.12
195.918 C5[13]CH2Cl3O+ 1 195.9205 -12.45
196.9126 C6H2Cl2[37]ClO+ 1 196.9142 -8.21
196.9309 C6H4Cl3O+ 2 196.9322 -6.86
198.9282 C6H4Cl2[37]ClO+ 1 198.9298 -8.31
201.981 C8H6Cl2NO+ 4 201.9821 -5.65
202.9865 C2H12Cl3NO3+ 4 202.9877 -5.92
203.9786 C8H6Cl[37]ClNO+ 1 203.9797 -5.23
204.9849 C5H10Cl3NO+ 3 204.9822 12.8
206.9342 C5HCl2N2O3+ 2 206.9359 -8.29
208.0516 C11H11ClNO+ 3 208.0524 -3.8
209.0585 C11H12ClNO+ 2 209.0602 -8.19
219.9916 C11H5ClO3+ 4 219.9922 -2.44
222.9461 C9HCl2N2O+ 3 222.946 0.3
223.9491 C8[13]CHCl2N2O+ 1 223.9499 -3.85
224.9438 C9HCl[37]ClN2O+ 1 224.9436 0.81
225.9508 C6H5Cl3N2O+ 2 225.9462 20.57
237.9574 C11H4Cl2O2+ 2 237.9583 -3.79
238.9618 C10[13]CH4Cl2O2+ 1 238.9622 -1.53
239.9555 C11H4Cl[37]ClO2+ 1 239.9559 -1.66
239.9717 C8H9Cl3NO+ 3 239.9744 -11.51
241.9702 C8H9Cl2[37]ClNO+ 1 241.972 -7.67
244.0275 C11H12Cl2NO+ 2 244.029 -6.2
245.0354 C11H13Cl2NO+ 2 245.0369 -5.99
246.0254 C11H12Cl[37]ClNO+ 1 246.0266 -4.96
247.0317 C11H13Cl[37]ClNO+ 1 247.0345 -11.19
265.9526 C9H7Cl3NO2+ 2 265.9537 -4.04
266.9573 C8[13]CH7Cl3NO2+ 1 266.9576 -1.15
267.9495 C9H7Cl2[37]ClNO2+ 1 267.9513 -6.77
268.95 C10H3Cl2N2O3+ 4 268.9515 -5.55
280.0051 C11H13Cl3NO+ 1 280.0057 -2.37
281.0092 C10[13]CH13Cl3NO+ 1 281.0096 -1.56
282.002 C11H13Cl2[37]ClNO+ 1 282.0033 -4.8
283.0063 C11H14Cl3O2+ 2 283.0054 3.32
283.9622 C9H9Cl3NO3+ 3 283.9643 -7.27
285.9605 C12H7Cl3NO+ 2 285.9588 6.1
308 C12H13Cl3NO2+ 1 308.0006 -1.94
309.0035 C11[13]CH13Cl3NO2+ 1 309.0045 -3.31
309.9968 C12H13Cl2[37]ClNO2+ 1 309.9982 -4.71
310.9979 C13H9Cl2N2O3+ 2 310.9985 -1.78
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
129.1 876 63
157.098 344 25
158.9741 584 42
159.9821 312 22
160.9719 508 36
166.0043 776 56
166.9204 392 28
167.012 1276 92
168.0002 316 23
168.9198 312 22
173.9849 1356 98
174.9698 3924 285
175.9777 512 37
175.9849 432 31
176.9663 2012 146
179.9277 436 31
186.9708 328 23
187.9767 524 38
194.9149 5496 400
194.9527 536 39
195.918 520 37
196.9126 5800 422
196.9309 1280 93
198.9282 1132 82
201.981 5524 402
202.9865 1020 74
203.9786 3168 230
204.9849 356 25
206.9342 300 21
208.0516 588 42
209.0585 1404 102
219.9916 848 61
222.9461 11104 808
223.9491 1116 81
224.9438 9148 666
225.9508 620 45
237.9574 2212 161
238.9618 324 23
239.9555 1928 140
239.9717 1144 83
241.9702 1244 90
244.0275 4332 315
245.0354 3012 219
246.0254 1968 143
247.0317 1088 79
265.9526 6100 444
266.9573 980 71
267.9495 7108 517
268.95 504 36
280.0051 4048 294
281.0092 476 34
282.002 3620 263
283.0063 364 26
283.9622 344 25
285.9605 648 47
308 13720 999
309.0035 2124 154
309.9968 11544 840
310.9979 1424 103
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