ACCESSION: MSBNK-Athens_Univ-AU264306
RECORD_TITLE: Prochloraz BTS44596; LC-ESI-QTOF; MS2; CE: Ramp 22.7-34.0 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 Ramp 22.7-34.0 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$CHROMATOGRAPHY: RETENTION_TIME 11.106 min
AC$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 102.1283
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$SPLASH: splash10-0a4i-2179000000-7d51585aadee111cead4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0487 C3H6N+ 1 56.0495 -13.08
57.0571 C3H7N+ 1 57.0573 -2.95
60.0439 C2H6NO+ 1 60.0444 -8.04
70.028 C3H4NO+ 2 70.0287 -10.26
70.0644 C4H8N+ 1 70.0651 -10.6
71.0318 C2[13]CH4NO+ 1 71.0326 -12.04
85.0884 C5H11N+ 1 85.0886 -2.78
88.0392 C3H6NO2+ 2 88.0393 -1.75
113.0831 C6H11NO+ 3 113.0835 -3.26
129.1006 C6H13N2O+ 1 129.1022 -12.94
138.009 CH10Cl2NO2+ 5 138.0083 4.94
157.0968 C7H13N2O2+ 1 157.0972 -2.17
158.9733 CH10Cl3O2+ 5 158.9741 -4.68
159.9797 C5H3ClNO3+ 4 159.9796 0.57
166.0046 C2H10Cl2NO3+ 5 166.0032 8.25
166.9198 C5H2Cl3+ 2 166.9217 -11.22
167.0118 C2H11Cl2NO3+ 5 167.011 4.58
168.0003 C2H10Cl[37]ClNO3+ 1 168.0008 -3.38
173.9878 C7H6Cl2N+ 4 173.9872 3.49
174.97 C2H5Cl2N2O3+ 5 174.9672 15.92
175.9749 C2H6Cl2N2O3+ 4 175.975 -0.34
175.9851 C7H6Cl[37]ClN+ 1 175.9848 2.09
176.9657 C2H5Cl[37]ClN2O3+ 1 176.9648 5.5
179.9276 C6H3Cl3+ 3 179.9295 -10.73
187.9778 C2H11Cl3O3+ 5 187.9768 5.25
189.9743 C2H11Cl2[37]ClO3+ 1 189.9744 -0.9
194.9147 C6H2Cl3O+ 2 194.9166 -9.4
194.9492 C5H3Cl2NO3+ 4 194.9484 3.98
195.9188 C5[13]CH2Cl3O+ 1 195.9205 -8.36
196.9122 C6H2Cl2[37]ClO+ 1 196.9142 -9.86
196.9302 C6H4Cl3O+ 2 196.9322 -10.43
196.9468 C5H3Cl[37]ClNO3+ 1 196.946 3.9
198.9119 C5H2Cl3O2+ 1 198.9115 1.98
198.9281 C6H4Cl2[37]ClO+ 1 198.9298 -8.56
201.9802 C11H3ClO2+ 4 201.9816 -6.93
202.9868 C10[13]CH3ClO2+ 1 202.9855 6.11
203.9779 C11H3[37]ClO2+ 1 203.9792 -6.24
208.0502 C5H16Cl2NO3+ 3 208.0502 0.01
209.0597 C8H15Cl2N2+ 2 209.0607 -4.51
211.0548 C8H15Cl[37]ClN2+ 1 211.0583 -16.26
215.9951 C13N2O2+ 5 215.9954 -1.72
219.9911 C5H11Cl3N2O+ 4 219.9931 -9.12
221.9873 C5H11Cl2[37]ClN2O+ 1 221.9907 -15.47
222.9466 C9HCl2N2O+ 3 222.946 2.45
223.95 C8[13]CHCl2N2O+ 1 223.9499 0.03
224.9434 C9HCl[37]ClN2O+ 1 224.9436 -1.01
225.9483 C6H5Cl3N2O+ 2 225.9462 9.18
237.9574 C8H7Cl3NO+ 2 237.9588 -5.83
238.9601 C12ClN2O2+ 1 238.9643 -17.48
239.9544 C8H7Cl2[37]ClNO+ 1 239.9564 -8.37
239.973 C8H9Cl3NO+ 3 239.9744 -5.79
240.977 C7[13]CH9Cl3NO+ 1 240.9783 -5.48
241.9701 C8H9Cl2[37]ClNO+ 1 241.972 -8.12
242.976 C8H10Cl3O2+ 3 242.9741 7.96
243.966 C11HClN2O3+ 5 243.967 -4.02
244.0281 C11H12Cl2NO+ 2 244.029 -3.85
245.0353 C11H13Cl2NO+ 2 245.0369 -6.34
246.025 C11H12Cl[37]ClNO+ 1 246.0266 -6.64
247.0327 C11H13Cl[37]ClNO+ 1 247.0345 -7.1
265.9525 C9H7Cl3NO2+ 2 265.9537 -4.35
266.9545 C8[13]CH7Cl3NO2+ 1 266.9576 -11.54
267.9493 C9H7Cl2[37]ClNO2+ 1 267.9513 -7.53
268.9529 C9H8Cl3O3+ 3 268.9534 -1.55
269.9479 C8H7Cl3NO3+ 2 269.9486 -2.46
280.0038 C11H13Cl3NO+ 1 280.0057 -6.87
281.0083 C10[13]CH13Cl3NO+ 1 281.0096 -4.75
282.0027 C11H13Cl2[37]ClNO+ 1 282.0033 -2.26
283.0083 C11H14Cl3O2+ 2 283.0054 10.34
283.9626 C9H9Cl3NO3+ 3 283.9643 -5.78
283.9984 C13H10Cl2O3+ 2 284.0002 -6.15
284.0168 C11H15Cl3O2+ 2 284.0132 12.71
285.9599 C9H9Cl2[37]ClNO3+ 1 285.9619 -6.85
307.9995 C12H13Cl3NO2+ 1 308.0006 -3.82
309.003 C11[13]CH13Cl3NO2+ 1 309.0045 -5.07
309.9966 C12H13Cl2[37]ClNO2+ 1 309.9982 -5.37
310.9988 C13H9Cl2N2O3+ 2 310.9985 1.04
311.9929 C11H13Cl3NO3+ 1 311.9956 -8.5
353.0228 C13H16Cl3N2O3+ 1 353.0221 1.9
355.0191 C13H16Cl2[37]ClN2O3+ 1 355.0197 -1.78
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
56.0487 1820 35
57.0571 780 15
60.0439 2452 47
70.028 21352 410
70.0644 6508 125
71.0318 800 15
85.0884 2912 56
88.0392 584 11
113.0831 384 7
129.1006 1140 21
138.009 308 5
157.0968 624 12
158.9733 740 14
159.9797 416 8
166.0046 476 9
166.9198 356 6
167.0118 752 14
168.0003 376 7
173.9878 596 11
174.97 1804 34
175.9749 372 7
175.9851 496 9
176.9657 876 16
179.9276 308 5
187.9778 564 10
189.9743 628 12
194.9147 4056 78
194.9492 612 11
195.9188 348 6
196.9122 3632 69
196.9302 1020 19
196.9468 396 7
198.9119 308 5
198.9281 980 18
201.9802 3876 74
202.9868 560 10
203.9779 1584 30
208.0502 352 6
209.0597 576 11
211.0548 336 6
215.9951 376 7
219.9911 432 8
221.9873 420 8
222.9466 7136 137
223.95 840 16
224.9434 7176 138
225.9483 428 8
237.9574 1244 23
238.9601 324 6
239.9544 1444 27
239.973 9268 178
240.977 704 13
241.9701 11424 219
242.976 568 10
243.966 408 7
244.0281 4328 83
245.0353 2044 39
246.025 1660 31
247.0327 924 17
265.9525 11400 219
266.9545 1064 20
267.9493 10672 205
268.9529 792 15
269.9479 672 12
280.0038 4892 94
281.0083 596 11
282.0027 4428 85
283.0083 524 10
283.9626 3572 68
283.9984 348 6
284.0168 664 12
285.9599 2548 49
307.9995 51924 999
309.003 8728 167
309.9966 44208 850
310.9988 4812 92
311.9929 3016 58
353.0228 456 8
355.0191 352 6
//
