ACCESSION: MSBNK-Athens_Univ-AU256604
RECORD_TITLE: Prochloraz; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 11.313 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$FOCUSED_ION: BASE_PEAK 376.0379
MS$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: splash10-00dm-0930000000-23178a2b0c333cd8400a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.9988 C7H4Cl+ 2 122.9996 -6.39
125.0141 C8HN2+ 4 125.0134 5.7
132.9593 C5H3Cl2+ 2 132.9606 -10
134.9567 C5H3Cl[37]Cl+ 1 134.9582 -11.3
138.0083 C2H5ClN3O2+ 5 138.0065 13.3
139.0166 C8HN3+ 5 139.0165 0.59
140.0055 C2H5[37]ClN3O2+ 1 140.0041 10.25
146.9743 CH5Cl2N2O2+ 4 146.9723 13.88
148.9707 CH5Cl[37]ClN2O2+ 1 148.9699 5.79
150.9914 Cl2H7N3O2+ 4 150.991 2.69
152.0006 C9N2O+ 5 152.0005 0.73
153.0073 Cl2H9N3O2+ 5 153.0066 4.56
158.975 C8ClN2+ 4 158.9745 3.56
159.9829 C8HClN2+ 4 159.9823 3.88
160.9544 C4HCl2N3+ 3 160.9542 1.39
160.9728 C8[37]ClN2+ 1 160.9721 4.37
161.9622 C6H4Cl2O+ 3 161.9634 -7.18
161.9791 C8H[37]ClN2+ 1 161.9799 -4.99
162.9514 C4HCl[37]ClN3+ 1 162.9518 -2.43
162.9656 C5[13]CH4Cl2O+ 1 162.9673 -10.1
163.9586 C6H4Cl[37]ClO+ 1 163.961 -14.23
166.0044 C8H5ClNO+ 5 166.0054 -6.27
166.9204 Cl3H2N2O2+ 2 166.9176 16.5
167.0116 C8H6ClNO+ 5 167.0132 -10.05
167.9238 Cl3H3N2O2+ 1 167.9255 -9.64
168.0014 C8H5[37]ClNO+ 1 168.003 -9.54
168.0163 C7[13]CH6ClNO+ 1 168.0171 -4.9
168.917 H2Cl2[37]ClN2O2+ 1 168.9152 10.42
169.0078 C8H6[37]ClNO+ 1 169.0108 -18.16
169.9212 H3Cl2[37]ClN2O2+ 1 169.9231 -10.9
169.9675 C8H4Cl2+ 4 169.9685 -5.71
172.9672 C6H3Cl2N2+ 4 172.9668 2.67
173.9861 C8HClN3+ 5 173.9854 4.56
174.9697 C5H3Cl2N3+ 4 174.9699 -0.9
174.9885 C7[13]CHClN3+ 1 174.9893 -4.35
175.9833 C8H[37]ClN3+ 1 175.9829 1.86
176.9664 C5H3Cl[37]ClN3+ 1 176.9675 -5.8
178.9664 C3H8Cl3NO+ 5 178.9666 -0.98
178.9988 C11HNO2+ 5 179.0002 -7.64
179.9279 C6H3Cl3+ 2 179.9295 -8.8
180.0201 C12H4O2+ 6 180.0206 -2.73
180.056 C11H6N3+ 5 180.0556 2.2
180.9336 C5[13]CH3Cl3+ 1 180.9334 1.04
181.0259 C10H3N3O+ 5 181.0271 -6.23
181.9252 C6H3Cl2[37]Cl+ 1 181.9271 -10.54
185.9657 C5H7Cl3N+ 3 185.9639 9.91
186.9701 C6H3Cl2N3+ 5 186.9699 1.48
187.9779 C9HClN2O+ 5 187.9772 3.74
188.9661 C6H3Cl[37]ClN3+ 1 188.9675 -7.24
188.9797 C8[13]CHClN2O+ 1 188.9811 -7.21
189.9742 C9H[37]ClN2O+ 1 189.9748 -2.85
192.9369 C7H4Cl3+ 2 192.9373 -1.9
194.9156 C4Cl3N3+ 2 194.9152 2.15
194.9516 C8HCl2N2+ 3 194.9511 2.62
195.919 C3[13]CCl3N3+ 1 195.9191 -0.72
195.953 C7[13]CHCl2N2+ 1 195.955 -10.32
196.9129 C4Cl2[37]ClN3+ 1 196.9128 0.24
196.9306 C4H2Cl3N3+ 2 196.9309 -1.3
196.9489 C8HCl[37]ClN2+ 1 196.9487 0.89
197.9158 C4HCl3N2O+ 1 197.9149 4.7
197.935 C3[13]CH2Cl3N3+ 1 197.9348 0.96
198.9096 C3Cl3N3O+ 2 198.9101 -2.6
198.928 C4H2Cl2[37]ClN3+ 1 198.9285 -2.63
199.9313 C4H3Cl3N2O+ 2 199.9305 3.86
200.9233 C3H2Cl3N3O+ 2 200.9258 -12.6
201.9814 C9HClN3O+ 4 201.9803 5.42
202.9891 C9H2ClN3O+ 4 202.9881 5.21
203.978 C9H[37]ClN3O+ 1 203.9779 0.89
204.9361 C3H4Cl3N2O2+ 2 204.9333 13.87
204.9838 C9H2[37]ClN3O+ 1 204.9857 -9.14
206.93 C3H4Cl2[37]ClN2O2+ 1 206.9309 -4.33
208.0513 C14H8O2+ 4 208.0519 -2.98
208.9244 C6H2Cl3NO+ 1 208.9196 22.74
209.0598 C11H12ClNO+ 4 209.0602 -2.05
210.0625 C10[13]CH12ClNO+ 1 210.0641 -7.44
211.0578 C11H12[37]ClNO+ 1 211.0578 -0.15
215.997 C12H5ClO2+ 5 215.9973 -1.31
217.0015 C11[13]CH5ClO2+ 1 217.0012 1.35
217.9938 C12H5[37]ClO2+ 1 217.9949 -4.96
219.991 C9H3ClN3O2+ 4 219.9908 0.59
220.9329 C8H4Cl3O+ 2 220.9322 3.09
222.9471 C9HCl2N2O+ 3 222.946 4.65
223.9499 C8[13]CHCl2N2O+ 1 223.9499 -0.3
224.9439 C9HCl[37]ClN2O+ 1 224.9436 1.3
225.9481 C6H5Cl3N2O+ 2 225.9462 8.48
226.9415 C5H4Cl3N3O+ 4 226.9414 0.2
237.9584 C8H7Cl3NO+ 3 237.9588 -1.69
238.0445 C15H9ClN+ 4 238.0418 11.34
239.9562 C8H7Cl2[37]ClNO+ 1 239.9564 -0.63
241.9699 C14H4Cl2+ 5 241.9685 6.07
244.0283 C14H9ClO2+ 5 244.0286 -1.14
245.0351 C14H10ClO2+ 5 245.0364 -5.25
246.026 C14H9[37]ClO2+ 1 246.0262 -0.77
247.0342 C14H10[37]ClO2+ 1 247.034 0.84
265.9529 C9H7Cl3NO2+ 3 265.9537 -3.04
267.9507 C9H7Cl2[37]ClNO2+ 1 267.9513 -2.3
280.0034 C12H8Cl2N3O+ 4 280.0039 -1.88
282.0001 C12H8Cl[37]ClN3O+ 1 282.0015 -4.87
283.029 C11H16Cl3NO+ 4 283.0292 -0.83
285.0477 C14H15Cl2O2+ 3 285.0444 11.76
297.0449 C15H15Cl2O2+ 2 297.0444 1.92
307.999 C12H13Cl3NO2+ 2 308.0006 -5.46
309.9971 C12H13Cl2[37]ClNO2+ 1 309.9982 -3.79
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
122.9988 568 15
125.0141 1256 35
132.9593 1728 48
134.9567 864 24
138.0083 1772 49
139.0166 652 18
140.0055 528 14
146.9743 448 12
148.9707 328 9
150.9914 704 19
152.0006 812 22
153.0073 468 13
158.975 8296 232
159.9829 3864 108
160.9544 2132 59
160.9728 4156 116
161.9622 5608 156
161.9791 1456 40
162.9514 844 23
162.9656 548 15
163.9586 2636 73
166.0044 3472 97
166.9204 5940 166
167.0116 5072 141
167.9238 784 21
168.0014 880 24
168.0163 432 12
168.917 5880 164
169.0078 1004 28
169.9212 316 8
169.9675 624 17
172.9672 396 11
173.9861 6432 180
174.9697 9068 253
174.9885 596 16
175.9833 2500 69
176.9664 4668 130
178.9664 320 8
178.9988 344 9
179.9279 4344 121
180.0201 1044 29
180.056 344 9
180.9336 432 12
181.0259 800 22
181.9252 3504 98
185.9657 464 12
186.9701 2788 78
187.9779 5648 158
188.9661 1516 42
188.9797 736 20
189.9742 2508 70
192.9369 1192 33
194.9156 35688 999
194.9516 3896 109
195.919 2496 69
195.953 380 10
196.9129 29892 836
196.9306 14356 401
196.9489 3340 93
197.9158 1496 41
197.935 936 26
198.9096 792 22
198.928 12364 346
199.9313 668 18
200.9233 312 8
201.9814 7072 197
202.9891 2324 65
203.978 2896 81
204.9361 1428 39
204.9838 972 27
206.93 1724 48
208.0513 496 13
208.9244 1088 30
209.0598 1292 36
210.0625 316 8
211.0578 400 11
215.997 2876 80
217.0015 540 15
217.9938 1332 37
219.991 320 8
220.9329 424 11
222.9471 23284 651
223.9499 2000 55
224.9439 19496 545
225.9481 1092 30
226.9415 760 21
237.9584 2340 65
238.0445 308 8
239.9562 1824 51
241.9699 304 8
244.0283 2180 61
245.0351 3028 84
246.026 848 23
247.0342 1344 37
265.9529 1528 42
267.9507 1816 50
280.0034 1196 33
282.0001 728 20
283.029 1060 29
285.0477 380 10
297.0449 316 8
307.999 2084 58
309.9971 1788 50
//
