ACCESSION: MSBNK-Athens_Univ-AU256603
RECORD_TITLE: Prochloraz; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.29
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 2566
CH$NAME: Prochloraz
CH$NAME: N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H16Cl3N3O2
CH$EXACT_MASS: 375.0308098
CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=CN=C1
CH$IUPAC: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
CH$LINK: CAS
7789-20-0
CH$LINK: CHEBI
8434
CH$LINK: KEGG
C11182
CH$LINK: PUBCHEM
CID:73665
CH$LINK: INCHIKEY
TVLSRXXIMLFWEO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
66316
CH$LINK: COMPTOX
DTXSID4024270
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 11.337 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$FOCUSED_ION: BASE_PEAK 376.038
MS$FOCUSED_ION: PRECURSOR_M/Z 376.0381
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-0394000000-45741cffd0e6b2685a3a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
138.0097 C10H2O+ 5 138.01 -2.61
158.9743 C8ClN2+ 4 158.9745 -0.91
159.9824 CH11Cl3O2+ 4 159.9819 2.8
160.954 C4HCl2N3+ 3 160.9542 -1.54
160.9718 C8[37]ClN2+ 1 160.9721 -1.26
161.9613 C4H2Cl2N3+ 3 161.962 -4.24
161.9791 CH11Cl2[37]ClO2+ 1 161.9795 -2.84
162.9513 C4HCl[37]ClN3+ 1 162.9518 -3.27
163.957 C4H2Cl[37]ClN3+ 1 163.9596 -16.32
166.0043 C8H5ClNO+ 5 166.0054 -6.68
166.9209 C5H2Cl3+ 2 166.9217 -4.67
167.0108 C8H6ClNO+ 4 167.0132 -14.37
168.0004 C8H5[37]ClNO+ 1 168.003 -15.49
168.0156 C7[13]CH6ClNO+ 1 168.0171 -9.02
168.918 C5H2Cl2[37]Cl+ 1 168.9193 -7.25
169.0088 C8H6[37]ClNO+ 1 169.0108 -12.35
173.9862 C8HClN3+ 5 173.9854 4.82
174.97 C8ClN2O+ 4 174.9694 3.79
175.983 C8H[37]ClN3+ 1 175.9829 0.07
176.9667 C8[37]ClN2O+ 1 176.967 -1.35
179.9282 C6H3Cl3+ 2 179.9295 -7.3
180.0197 Cl3H15N2O2+ 6 180.0194 1.69
180.056 C11H6N3+ 5 180.0556 2.2
181.9255 C6H3Cl2[37]Cl+ 1 181.9271 -8.93
185.961 C6H2Cl2N3+ 4 185.962 -5.61
186.9696 C8H5Cl2O+ 5 186.9712 -8.67
187.9779 C9HClN2O+ 5 187.9772 3.97
188.9696 C8H5Cl[37]ClO+ 1 188.9688 4.5
189.9757 C9H[37]ClN2O+ 1 189.9748 4.7
194.9153 C6H2Cl3O+ 2 194.9166 -6.55
194.9515 C7H6Cl3+ 3 194.953 -7.47
195.9181 C5[13]CH2Cl3O+ 1 195.9205 -12.37
195.9552 C2H7Cl3N2O2+ 2 195.9568 -7.84
196.9126 C6H2Cl2[37]ClO+ 1 196.9142 -7.86
196.9302 C6H4Cl3O+ 2 196.9322 -10.49
196.9488 C7H6Cl2[37]Cl+ 1 196.9506 -8.72
197.9159 C4HCl3N2O+ 1 197.9149 4.88
197.936 C5[13]CH4Cl3O+ 1 197.9361 -0.8
198.9089 C3Cl3N3O+ 2 198.9101 -6.31
198.9277 C6H4Cl2[37]ClO+ 1 198.9298 -10.63
201.9811 C11H3ClO2+ 4 201.9816 -2.41
202.9862 C10[13]CH3ClO2+ 1 202.9855 3.16
203.978 C11H3[37]ClO2+ 1 203.9792 -5.87
204.9357 C3H4Cl3N2O2+ 2 204.9333 11.93
204.9842 C14H2Cl+ 5 204.984 1.27
206.9301 C3H4Cl2[37]ClN2O2+ 1 206.9309 -3.57
208.0516 C14H8O2+ 4 208.0519 -1.55
209.0595 C11H12ClNO+ 4 209.0602 -3.42
210.063 C10[13]CH12ClNO+ 1 210.0641 -5.09
211.0549 C11H12[37]ClNO+ 1 211.0578 -13.92
215.9982 C10H3ClN3O+ 5 215.9959 10.46
217.991 C10H3[37]ClN3O+ 1 217.9935 -11.6
219.9919 C8H8Cl2NO2+ 4 219.9927 -3.37
220.9314 C6H2Cl3N3+ 2 220.9309 2.33
221.991 C8H8Cl[37]ClNO2+ 1 221.9903 3.51
222.9471 C6H4Cl3N3+ 3 222.9465 2.65
223.9507 C5[13]CH4Cl3N3+ 1 223.9504 1.01
224.9439 C6H4Cl2[37]ClN3+ 1 224.9441 -0.95
225.9461 C6H5Cl3N2O+ 2 225.9462 -0.59
226.9402 C8HCl2N2O2+ 4 226.941 -3.35
229.9781 C6H9Cl3N2O+ 4 229.9775 2.54
237.9578 C9H2Cl2N3O+ 3 237.9569 3.4
238.9595 C8[13]CH2Cl2N3O+ 1 238.9608 -5.46
239.9552 C9H2Cl[37]ClN3O+ 1 239.9545 2.7
239.9734 C9H4Cl2N3O+ 4 239.9726 3.28
240.957 C6H6Cl3N3O+ 4 240.9571 -0.36
240.9762 C8[13]CH4Cl2N3O+ 1 240.9765 -1.43
241.9705 C9H4Cl[37]ClN3O+ 1 241.9702 1.18
242.9743 C15ClN2+ 5 242.9745 -0.43
244.0287 C14H9ClO2+ 5 244.0286 0.61
245.0355 C12H8ClN3O+ 5 245.035 2.07
246.0256 C14H9[37]ClO2+ 1 246.0262 -2.32
247.0323 C12H8[37]ClN3O+ 1 247.0326 -1.46
248.0327 C12H9ClN2O2+ 4 248.0347 -8.23
265.9532 C10H2Cl2N3O2+ 3 265.9519 4.87
266.9556 C9[13]CH2Cl2N3O2+ 1 266.9558 -0.47
267.9503 C10H2Cl[37]ClN3O2+ 1 267.9495 3.08
268.9535 C13HCl2N3+ 4 268.9542 -2.61
269.9476 C14H2Cl2NO+ 2 269.9508 -11.77
280.005 C14H10Cl2O2+ 4 280.0052 -0.9
281.0091 C13[13]CH10Cl2O2+ 1 281.0091 -0.04
282.0019 C14H10Cl[37]ClO2+ 1 282.0028 -3.41
283.0058 C11H14Cl3O2+ 3 283.0054 1.47
283.9646 C15H4Cl2NO+ 2 283.9664 -6.54
283.995 C14H11Cl3+ 5 283.9921 10.3
285.9628 C15H4Cl[37]ClNO+ 1 285.964 -4.28
297.0453 C15H15Cl2O2+ 2 297.0444 3.28
298.0476 C13H14Cl2N3O+ 2 298.0508 -10.85
308.0002 C12H13Cl3NO2+ 2 308.0006 -1.36
309.0039 C11[13]CH13Cl3NO2+ 1 309.0045 -2.14
309.9973 C12H13Cl2[37]ClNO2+ 1 309.9982 -3.13
311.0006 C10H12Cl3N3O2+ 2 310.999 5.39
311.9933 C14H11Cl3N2+ 3 311.9982 -15.74
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
138.0097 920 14
158.9743 2316 37
159.9824 636 10
160.954 440 7
160.9718 896 14
161.9613 840 13
161.9791 540 8
162.9513 316 5
163.957 388 6
166.0043 4680 75
166.9209 932 15
167.0108 4332 70
168.0004 932 15
168.0156 324 5
168.918 864 13
169.0088 968 15
173.9862 4192 67
174.97 12164 196
175.983 1992 32
176.9667 4512 73
179.9282 884 14
180.0197 684 11
180.056 892 14
181.9255 672 10
185.961 620 10
186.9696 1360 22
187.9779 1564 25
188.9696 532 8
189.9757 552 8
194.9153 18768 303
194.9515 1448 23
195.9181 1592 25
195.9552 324 5
196.9126 18080 292
196.9302 3416 55
196.9488 1552 25
197.9159 824 13
197.936 312 5
198.9089 580 9
198.9277 3664 59
201.9811 21144 342
202.9862 2656 42
203.978 9444 152
204.9357 484 7
204.9842 888 14
206.9301 552 8
208.0516 1332 21
209.0595 3664 59
210.063 560 9
211.0549 884 14
215.9982 1428 23
217.991 448 7
219.9919 1920 31
220.9314 572 9
221.991 1080 17
222.9471 36296 587
223.9507 3388 54
224.9439 33148 536
225.9461 1400 22
226.9402 608 9
229.9781 476 7
237.9578 7972 129
238.9595 656 10
239.9552 7580 122
239.9734 5360 86
240.957 580 9
240.9762 640 10
241.9705 3860 62
242.9743 376 6
244.0287 15596 252
245.0355 10796 174
246.0256 6556 106
247.0323 4792 77
248.0327 416 6
265.9532 34608 560
266.9556 3624 58
267.9503 28424 460
268.9535 2068 33
269.9476 964 15
280.005 15808 255
281.0091 2392 38
282.0019 12932 209
283.0058 1132 18
283.9646 1400 22
283.995 404 6
285.9628 1120 18
297.0453 848 13
298.0476 332 5
308.0002 61708 999
309.0039 10232 165
309.9973 54348 879
311.0006 4836 78
311.9933 976 15
//
