ACCESSION: MSBNK-Athens_Univ-AU264706
RECORD_TITLE: Prochloraz BTS40348; LC-ESI-QTOF; MS2; CE: Ramp 21.0-31.4 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 Ramp 21.0-31.4 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$CHROMATOGRAPHY: RETENTION_TIME 6.988 min
AC$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 282.021
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$SPLASH: splash10-001i-3090000000-3e480583d07936651ab6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0645 C3H8N+ 1 58.0651 -10.55
59.072 C3H9N+ 1 59.073 -15.52
72.0803 C4H10N+ 1 72.0808 -7.06
73.0835 C3[13]CH10N+ 1 73.0847 -16.36
86.0963 C5H12N+ 1 86.0964 -1.58
87.1004 C4[13]CH12N+ 1 87.1003 0.3
158.975 C7H5Cl2+ 1 158.9763 -8
160.972 C7H5Cl[37]Cl+ 1 160.9739 -11.39
187.9773 C8H6Cl2O+ 2 187.979 -8.96
189.9788 C8H6Cl[37]ClO+ 1 189.9766 11.58
194.9158 C6H2Cl3O+ 1 194.9166 -3.78
196.9128 C6H2Cl2[37]ClO+ 1 196.9142 -7.07
196.9315 C6H4Cl3O+ 1 196.9322 -3.57
198.9277 C6H4Cl2[37]ClO+ 1 198.9298 -10.81
222.9469 C8H6Cl3O+ 1 222.9479 -4.39
224.9437 C8H6Cl2[37]ClO+ 1 224.9455 -8.04
239.9732 C8H9Cl3NO+ 1 239.9744 -5.29
241.9716 C8H9Cl2[37]ClNO+ 1 241.972 -1.79
246.0422 C11H14Cl2NO+ 1 246.0447 -10.32
248.0393 C11H14Cl[37]ClNO+ 1 248.0423 -12.26
282.0207 C11H15Cl3NO+ 1 282.0214 -2.33
283.0247 C10[13]CH15Cl3NO+ 1 283.0253 -2.03
284.0179 C11H15Cl2[37]ClNO+ 1 284.019 -3.83
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
58.0645 38572 228
59.072 5236 30
72.0803 23860 141
73.0835 1512 8
86.0963 70036 414
87.1004 3240 19
158.975 1716 10
160.972 928 5
187.9773 2464 14
189.9788 1176 6
194.9158 2840 16
196.9128 2876 17
196.9315 1576 9
198.9277 1532 9
222.9469 7024 41
224.9437 5160 30
239.9732 4788 28
241.9716 4104 24
246.0422 1400 8
248.0393 948 5
282.0207 168920 999
283.0247 19892 117
284.0179 133304 788
//
