ACCESSION: MSBNK-Athens_Univ-AU264705
RECORD_TITLE: Prochloraz BTS40348; 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 2647
CH$NAME: Prochloraz BTS40348
CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine
CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H14Cl3NO
CH$EXACT_MASS: 281.0140971
CH$SMILES: CCCNCCOC1=C(Cl)C=C(Cl)C=C1Cl
CH$IUPAC: InChI=1S/C11H14Cl3NO/c1-2-3-15-4-5-16-11-9(13)6-8(12)7-10(11)14/h6-7,15H,2-5H2,1H3
CH$LINK: CAS
67747-01-7
CH$LINK: PUBCHEM
CID:3842173
CH$LINK: INCHIKEY
CLFQSOIBYICELN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3067696
CH$LINK: COMPTOX
DTXSID90891606
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.975 min
AC$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 282.0206
MS$FOCUSED_ION: PRECURSOR_M/Z 282.0214
MS$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$SPLASH: splash10-014i-0900000000-ad51aeafe50ab4d09d65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.9979 C7H4Cl+ 1 122.9996 -13.56
125.014 C7H6Cl+ 1 125.0153 -10.06
127.0116 C7H6[37]Cl+ 1 127.0129 -9.83
128.0019 C6H5ClO+ 2 128.0023 -3.23
132.9592 C5H3Cl2+ 1 132.9606 -10.45
133.9624 C4[13]CH3Cl2+ 1 133.9645 -16.31
134.9564 C5H3Cl[37]Cl+ 1 134.9582 -13.91
142.9429 C6HCl2+ 1 142.945 -14.88
144.9403 C6HCl[37]Cl+ 1 144.9426 -15.62
151.9999 C8H5ClO+ 2 152.0023 -16.32
153.0095 C8H6ClO+ 2 153.0102 -4.36
154.0058 C7H5ClNO+ 2 154.0054 2.31
158.9747 C7H5Cl2+ 1 158.9763 -9.77
159.9815 C7H6Cl2+ 1 159.9841 -16.02
160.9525 C6H3Cl2O+ 2 160.9555 -18.62
160.9726 C7H5Cl[37]Cl+ 1 160.9739 -7.9
161.9619 C6H4Cl2O+ 2 161.9634 -8.85
162.951 C6H3Cl[37]ClO+ 1 162.9531 -13.41
163.9585 C6H4Cl[37]ClO+ 1 163.961 -15.3
166.9198 C5H2Cl3+ 1 166.9217 -11.24
167.9247 C4[13]CH2Cl3+ 1 167.9256 -5.19
168.9173 C5H2Cl2[37]Cl+ 1 168.9193 -11.5
169.9672 C8H4Cl2+ 1 169.9685 -7.13
178.9191 C6H2Cl3+ 1 178.9217 -14.12
179.9283 C6H3Cl3+ 1 179.9295 -6.53
180.9163 C6H2Cl2[37]Cl+ 1 180.9193 -16.11
181.9252 C6H3Cl2[37]Cl+ 1 181.9271 -10.21
187.9773 C5H9Cl3N+ 2 187.9795 -12.01
188.962 C5H8Cl3O+ 1 188.9635 -7.84
189.9815 C5H9Cl2[37]ClN+ 1 189.9771 23.16
191.9778 C4H9Cl3NO+ 1 191.9744 17.54
194.9149 C6H2Cl3O+ 1 194.9166 -8.8
196.9119 C6H2Cl2[37]ClO+ 1 196.9142 -11.48
196.9308 C6H4Cl3O+ 1 196.9322 -7.06
198.9264 C6H4Cl2[37]ClO+ 1 198.9298 -17.44
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
122.9979 1172 108
125.014 1876 174
127.0116 384 35
128.0019 348 32
132.9592 3924 364
133.9624 328 30
134.9564 1804 167
142.9429 1116 103
144.9403 496 46
151.9999 364 33
153.0095 536 49
154.0058 316 29
158.9747 2312 214
159.9815 748 69
160.9525 752 69
160.9726 868 80
161.9619 4792 444
162.951 456 42
163.9585 2900 269
166.9198 10764 999
167.9247 876 81
168.9173 7488 694
169.9672 600 55
178.9191 340 31
179.9283 1780 165
180.9163 404 37
181.9252 1708 158
187.9773 740 68
188.962 304 28
189.9815 452 41
191.9778 344 31
194.9149 1860 172
196.9119 1804 167
196.9308 384 35
198.9264 652 60
//
