ACCESSION: MSBNK-Athens_Univ-AU264703
RECORD_TITLE: Prochloraz BTS40348; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 7.000 min
AC$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 282.0207
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$SPLASH: splash10-008a-0960000000-790b1fc604a6ce411e6d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
132.9594 C5H3Cl2+ 1 132.9606 -8.98
134.0939 C9H12N+ 1 134.0964 -19.01
152.0011 C8H5ClO+ 2 152.0023 -8.14
158.9747 C7H5Cl2+ 1 158.9763 -9.79
159.9819 C7H6Cl2+ 1 159.9841 -13.65
160.9549 C6H3Cl2O+ 2 160.9555 -3.8
160.9725 C7H5Cl[37]Cl+ 1 160.9739 -8.79
161.9618 C6H4Cl2O+ 2 161.9634 -9.89
161.9825 C7H6Cl[37]Cl+ 1 161.9817 4.84
163.9579 C6H4Cl[37]ClO+ 1 163.961 -18.79
166.92 C5H2Cl3+ 1 166.9217 -10.1
168.9167 C5H2Cl2[37]Cl+ 1 168.9193 -14.91
179.9276 C6H3Cl3+ 1 179.9295 -10.55
181.9245 C6H3Cl2[37]Cl+ 1 181.9271 -14.21
182.035 C9H9ClNO+ 1 182.0367 -9.24
186.9703 C5H8Cl3N+ 2 186.9717 -7.42
187.9774 C8H6Cl2O+ 2 187.979 -8.47
188.9682 C5H8Cl2[37]ClN+ 1 188.9693 -5.93
188.9832 C8H7Cl2O+ 2 188.9868 -19.35
189.978 C8H6Cl[37]ClO+ 1 189.9766 7.17
190.9822 C8H7Cl[37]ClO+ 1 190.9844 -11.73
191.9775 C4H9Cl3NO+ 1 191.9744 16.09
194.9153 C6H2Cl3O+ 1 194.9166 -6.41
194.9531 C7H6Cl3+ 1 194.953 0.74
195.9189 C5[13]CH2Cl3O+ 1 195.9205 -8.21
196.9119 C6H2Cl2[37]ClO+ 1 196.9142 -11.69
196.93 C6H4Cl3O+ 1 196.9322 -11.14
196.9489 C7H6Cl2[37]Cl+ 1 196.9506 -8.35
198.9275 C6H4Cl2[37]ClO+ 1 198.9298 -11.64
202.9896 C8H7Cl2NO+ 1 202.9899 -1.63
220.0061 C6H13Cl3NO+ 1 220.0057 1.74
222.9471 C8H6Cl3O+ 1 222.9479 -3.57
223.9528 C7[13]CH6Cl3O+ 1 223.9518 4.44
224.9436 C8H6Cl2[37]ClO+ 1 224.9455 -8.11
239.9729 C8H9Cl3NO+ 1 239.9744 -6.51
241.9714 C8H9Cl2[37]ClNO+ 1 241.972 -2.69
246.044 C11H14Cl2NO+ 1 246.0447 -2.79
282.0198 C11H15Cl3NO+ 1 282.0214 -5.54
283.0237 C10[13]CH15Cl3NO+ 1 283.0253 -5.5
284.0172 C11H15Cl2[37]ClNO+ 1 284.019 -6.35
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
132.9594 432 55
134.0939 744 95
152.0011 340 43
158.9747 2304 297
159.9819 936 120
160.9549 640 82
160.9725 1280 165
161.9618 1648 212
161.9825 452 58
163.9579 728 93
166.92 1056 136
168.9167 680 87
179.9276 980 126
181.9245 912 117
182.035 428 55
186.9703 832 107
187.9774 2060 265
188.9682 700 90
188.9832 456 58
189.978 1240 159
190.9822 328 42
191.9775 620 79
194.9153 4320 557
194.9531 780 100
195.9189 344 44
196.9119 3460 446
196.93 3268 421
196.9489 640 82
198.9275 3132 403
202.9896 320 41
220.0061 320 41
222.9471 4200 541
223.9528 436 56
224.9436 3240 417
239.9729 1296 167
241.9714 1120 144
246.044 392 50
282.0198 7748 999
283.0237 776 100
284.0172 6756 871
//
