ACCESSION: MSBNK-Athens_Univ-AU264305
RECORD_TITLE: Prochloraz BTS44596; LC-ESI-QTOF; MS2; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 11.141 min
AC$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 353.0209
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$SPLASH: splash10-02td-0900000000-a75e96676afa9369a6ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.9992 C7H4Cl+ 2 122.9996 -3.05
125.0149 C7H6Cl+ 3 125.0153 -2.98
132.959 C5H3Cl2+ 3 132.9606 -11.9
134.9575 C5H3Cl[37]Cl+ 1 134.9582 -5.55
138.0125 C7H5ClN+ 2 138.0105 14.18
152.0016 C8H5ClO+ 5 152.0023 -4.89
158.9743 C8ClN2+ 5 158.9745 -1.02
159.9816 C2H6Cl2N2O2+ 5 159.9801 9.7
160.9549 C6H3Cl2O+ 4 160.9555 -4.12
160.9719 C8[37]ClN2+ 1 160.9721 -1.02
161.9614 C6H4Cl2O+ 4 161.9634 -12.16
161.9761 C2H6Cl[37]ClN2O2+ 1 161.9777 -9.74
162.9519 C6H3Cl[37]ClO+ 1 162.9531 -7.49
163.9597 C6H4Cl[37]ClO+ 1 163.961 -7.88
166.9199 C5H2Cl3+ 2 166.9217 -10.5
167.0109 C2H11Cl2NO3+ 4 167.011 -0.8
167.9239 C4[13]CH2Cl3+ 1 167.9256 -10.04
168.9175 C5H2Cl2[37]Cl+ 1 168.9193 -10.44
169.9203 C3HCl3N2+ 2 169.92 1.66
173.9863 C4H8Cl2O3+ 5 173.9845 10.28
174.9705 C8ClN2O+ 5 174.9694 6.63
175.9823 C4H8Cl[37]ClO3+ 1 175.9821 1.41
176.9663 C8[37]ClN2O+ 1 176.967 -4.02
179.9288 C4Cl2NO3+ 3 179.925 21.11
180.017 C3H12Cl2NO3+ 4 180.0189 -10.53
181.9249 C4Cl[37]ClNO3+ 1 181.9226 12.77
187.9776 C8H6Cl2O+ 5 187.979 -7.76
188.9693 CH10Cl3NO3+ 2 188.9721 -14.81
189.9756 C8H6Cl[37]ClO+ 1 189.9766 -5.2
194.9145 C6H2Cl3O+ 2 194.9166 -10.75
195.9181 C5[13]CH2Cl3O+ 1 195.9205 -12.01
195.9261 C6H3Cl3O+ 1 195.9244 8.71
196.9126 C6H2Cl2[37]ClO+ 1 196.9142 -7.84
196.931 C6H4Cl3O+ 2 196.9322 -6.27
196.9473 C5H4Cl3N2+ 3 196.9435 19.76
198.928 C6H4Cl2[37]ClO+ 1 198.9298 -9.23
206.9253 C3H4Cl3NO3+ 2 206.9251 0.72
215.993 C13N2O2+ 5 215.9954 -11.15
222.9473 C8H6Cl3O+ 3 222.9479 -2.48
224.9483 C8H6Cl2[37]ClO+ 1 224.9455 12.66
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
122.9992 344 66
125.0149 864 167
132.959 1616 312
134.9575 936 181
138.0125 300 58
152.0016 480 92
158.9743 2044 395
159.9816 824 159
160.9549 1332 257
160.9719 972 188
161.9614 3544 686
161.9761 472 91
162.9519 696 134
163.9597 1524 295
166.9199 5108 988
167.0109 500 96
167.9239 340 65
168.9175 3856 746
169.9203 312 60
173.9863 540 104
174.9705 824 159
175.9823 364 70
176.9663 372 72
179.9288 1412 273
180.017 304 58
181.9249 856 165
187.9776 744 144
188.9693 468 90
189.9756 588 113
194.9145 5160 999
195.9181 368 71
195.9261 468 90
196.9126 4008 775
196.931 1924 372
196.9473 348 67
198.928 1908 369
206.9253 428 82
215.993 304 58
222.9473 776 150
224.9483 688 133
//
