ACCESSION: MSBNK-Athens_Univ-AU264704
RECORD_TITLE: Prochloraz BTS40348; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.002 min
AC$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 282.0211
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$SPLASH: splash10-02ta-0900000000-ee5f366ce9b7c8325942
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.9994 C7H4Cl+ 1 122.9996 -1.72
125.0142 C7H6Cl+ 1 125.0153 -8.71
127.0117 C7H6[37]Cl+ 1 127.0129 -8.9
132.9602 C5H3Cl2+ 1 132.9606 -3.31
134.0953 C9H12N+ 1 134.0964 -8.7
134.9566 C5H3Cl[37]Cl+ 1 134.9582 -11.75
151.9995 C8H5ClO+ 2 152.0023 -18.59
153.0076 C8H6ClO+ 2 153.0102 -16.81
158.9746 C7H5Cl2+ 1 158.9763 -10.37
159.9819 C7H6Cl2+ 1 159.9841 -13.66
160.9534 C6H3Cl2O+ 2 160.9555 -13.24
160.9721 C7H5Cl[37]Cl+ 1 160.9739 -11.31
161.9619 C6H4Cl2O+ 2 161.9634 -9.32
162.9501 C6H3Cl[37]ClO+ 1 162.9531 -18.92
162.9685 C5[13]CH4Cl2O+ 1 162.9673 7.41
163.9585 C6H4Cl[37]ClO+ 1 163.961 -14.88
166.9197 C5H2Cl3+ 1 166.9217 -11.52
168.9169 C5H2Cl2[37]Cl+ 1 168.9193 -14.11
169.9657 C8H4Cl2+ 1 169.9685 -16.04
179.9286 C6H3Cl3+ 1 179.9295 -4.92
181.9267 C6H3Cl2[37]Cl+ 1 181.9271 -2.18
186.97 C8H5Cl2O+ 2 186.9712 -6.39
187.9775 C5H9Cl3N+ 2 187.9795 -10.63
188.963 C5H8Cl3O+ 1 188.9635 -2.7
189.9776 C5H9Cl2[37]ClN+ 1 189.9771 2.59
194.9153 C6H2Cl3O+ 1 194.9166 -6.78
194.9504 C7H6Cl3+ 1 194.953 -12.88
196.9119 C6H2Cl2[37]ClO+ 1 196.9142 -11.33
196.9303 C6H4Cl3O+ 1 196.9322 -9.92
198.9279 C6H4Cl2[37]ClO+ 1 198.9298 -9.66
208.9225 C6H2Cl3NO+ 1 208.9196 13.45
222.9479 C8H6Cl3O+ 1 222.9479 -0.03
224.9432 C8H6Cl2[37]ClO+ 1 224.9455 -9.88
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
122.9994 588 99
125.0142 1084 184
127.0117 456 77
132.9602 2504 425
134.0953 712 120
134.9566 1160 196
151.9995 492 83
153.0076 496 84
158.9746 3032 514
159.9819 1400 237
160.9534 1852 314
160.9721 1472 249
161.9619 4192 711
162.9501 588 99
162.9685 432 73
163.9585 1864 316
166.9197 5884 999
168.9169 4552 772
169.9657 472 80
179.9286 1544 262
181.9267 1688 286
186.97 496 84
187.9775 1620 275
188.963 348 59
189.9776 1284 218
194.9153 4040 685
194.9504 560 95
196.9119 3292 558
196.9303 1792 304
198.9279 1980 336
208.9225 364 61
222.9479 644 109
224.9432 364 61
//
