ACCESSION: MSBNK-Athens_Univ-AU264304
RECORD_TITLE: Prochloraz BTS44596; LC-ESI-QTOF; MS2; CE: 40 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 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$CHROMATOGRAPHY: RETENTION_TIME 11.116 min
AC$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$SPLASH: splash10-006w-0920000000-3e883b8e35ceddc70e1d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
129.1019 C6H13N2O+ 1 129.1022 -2.91
132.9585 Cl2H3N2O2+ 3 132.9566 14.4
158.9747 C8ClN2+ 5 158.9745 1.37
159.9814 C8HClN2+ 5 159.9823 -5.77
160.9529 Cl3H8O3+ 4 160.9534 -2.52
160.9724 C8[37]ClN2+ 1 160.9721 2.41
161.9624 Cl3H9O3+ 4 161.9612 7.54
161.9793 C8H[37]ClN2+ 1 161.9799 -3.58
163.9581 H9Cl2[37]ClO3+ 1 163.9588 -3.94
166.004 C2H10Cl2NO3+ 5 166.0032 4.92
166.9205 Cl3H2N2O2+ 2 166.9176 17.42
167.0123 C11H3O2+ 5 167.0128 -2.55
168.9169 H2Cl2[37]ClN2O2+ 1 168.9152 9.61
173.9852 C4H8Cl2O3+ 5 173.9845 3.9
174.9695 CH10Cl3O3+ 5 174.969 2.73
175.9824 C4H8Cl[37]ClO3+ 1 175.9821 1.44
176.9671 CH10Cl2[37]ClO3+ 1 176.9666 2.66
179.9276 CH3Cl3N2O2+ 3 179.9255 11.78
180.0187 C3H12Cl2NO3+ 5 180.0189 -1.24
181.0314 C5H16Cl3+ 5 181.0312 0.88
181.9244 CH3Cl2[37]ClN2O2+ 1 181.9231 7.52
186.9694 C3H5Cl2N2O3+ 5 186.9672 11.7
187.9776 C3H6Cl2N2O3+ 5 187.975 13.83
188.9652 C3H5Cl[37]ClN2O3+ 1 188.9648 2.51
189.9728 C3H6Cl[37]ClN2O3+ 1 189.9726 0.89
194.9154 C6H2Cl3O+ 2 194.9166 -6.27
194.9521 C2H6Cl3N2O2+ 4 194.9489 16.43
195.9187 C5[13]CH2Cl3O+ 1 195.9205 -8.85
196.9124 C6H2Cl2[37]ClO+ 1 196.9142 -8.9
196.9307 CH4Cl3N2O3+ 2 196.9282 12.93
196.9469 C2H6Cl2[37]ClN2O2+ 1 196.9465 1.8
198.9276 CH4Cl2[37]ClN2O3+ 1 198.9258 8.8
201.9806 C8H6Cl2NO+ 4 201.9821 -7.33
202.9863 C2H12Cl3NO3+ 4 202.9877 -7.07
203.9789 C8H6Cl[37]ClNO+ 1 203.9797 -3.94
204.9359 C3H4Cl3N2O2+ 3 204.9333 12.62
206.9315 C3H4Cl2[37]ClN2O2+ 1 206.9309 3.21
215.9959 C3H13Cl3NO3+ 5 215.9956 1.8
217.9913 C3H13Cl2[37]ClNO3+ 1 217.9932 -8.68
222.9464 C9HCl2N2O+ 3 222.946 1.39
223.949 C8[13]CHCl2N2O+ 1 223.9499 -4.09
224.9445 C9HCl[37]ClN2O+ 1 224.9436 3.87
237.959 C8H7Cl3NO+ 2 237.9588 1.06
245.035 C11H13Cl2NO+ 2 245.0369 -7.76
247.0319 C11H13Cl[37]ClNO+ 1 247.0345 -10.51
281.9994 C11H13Cl3O2+ 2 281.9976 6.63
308.0013 C12H13Cl3NO2+ 1 308.0006 2.09
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
129.1019 316 37
132.9585 544 64
158.9747 2288 271
159.9814 1388 164
160.9529 888 105
160.9724 884 105
161.9624 1424 169
161.9793 452 53
163.9581 1024 121
166.004 796 94
166.9205 2016 239
167.0123 964 114
168.9169 1552 184
173.9852 1272 151
174.9695 1848 219
175.9824 712 84
176.9671 1144 135
179.9276 1568 186
180.0187 332 39
181.0314 312 37
181.9244 1112 132
186.9694 812 96
187.9776 1412 167
188.9652 416 49
189.9728 668 79
194.9154 8408 999
194.9521 1060 125
195.9187 732 86
196.9124 6544 777
196.9307 4032 479
196.9469 940 111
198.9276 3048 362
201.9806 1300 154
202.9863 480 57
203.9789 668 79
204.9359 540 64
206.9315 428 50
215.9959 588 69
217.9913 316 37
222.9464 4604 547
223.949 372 44
224.9445 2712 322
237.959 400 47
245.035 548 65
247.0319 384 45
281.9994 312 37
308.0013 472 56
//
