ACCESSION: MSBNK-UFZ-UF405502
RECORD_TITLE: Quinoxyfen; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4055
CH$NAME: Quinoxyfen
CH$NAME: 5,7-Dichloro-4-(4-fluorophenoxy)quinoline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H8Cl2FNO
CH$EXACT_MASS: 306.9967
CH$SMILES: FC1=CC=C(OC2=C3C(Cl)=CC(Cl)=CC3=NC=C2)C=C1
CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H
CH$LINK: CAS
124495-18-7
CH$LINK: CHEBI
82040
CH$LINK: KEGG
C18892
CH$LINK: PUBCHEM
CID:3391107
CH$LINK: INCHIKEY
WRPIRSINYZBGPK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2635909
CH$LINK: COMPTOX
DTXSID2034881
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 27.738 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 308.0038
MS$FOCUSED_ION: PRECURSOR_M/Z 308.004
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-03dj-0960000000-0795d48108755b4ea4ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
95.0291 C6H4F+ 1 95.0292 -0.41
113.0397 C6H6FO+ 2 113.0397 -0.59
123.0353 C6H4FN2+ 1 123.0353 -0.2
150.0105 C8H5ClN+ 2 150.0105 0.16
162.0106 C9H5ClN+ 2 162.0105 0.33
166.0053 C8H5ClNO+ 1 166.0054 -0.66
168.0213 C8H7ClNO+ 1 168.0211 1.2
178.0057 C9H5ClNO+ 1 178.0054 1.62
178.0167 C8H5ClN3+ 3 178.0167 0.41
183.9716 C8H4Cl2N+ 2 183.9715 0.14
184.9794 C8H5Cl2N+ 2 184.9794 0.2
188.025 C14H4O+ 1 188.0257 -3.42
195.9718 C9H4Cl2N+ 3 195.9715 1.52
196.9794 C9H5Cl2N+ 2 196.9794 0.18
209.0637 C14H8FN+ 1 209.0635 0.59
210.0715 C14H9FN+ 1 210.0714 0.5
212.9744 C9H5Cl2NO+ 1 212.9743 0.51
213.9821 C9H6Cl2NO+ 1 213.9821 0.06
217.0214 C13H7ClF+ 1 217.0215 -0.39
221.9883 C11H6Cl2N+ 2 221.9872 4.98
225.034 C14H8ClN+ 1 225.034 -0.04
228.9692 C9H5Cl2NO2+ 1 228.9692 0.13
237.0586 C15H8FNO+ 1 237.0584 0.59
238.0665 C15H9FNO+ 1 238.0663 1.15
244.0325 C14H8ClFN+ 1 244.0324 0.49
245.0404 C14H9ClFN+ 1 245.0402 0.8
253.0292 C15H8ClNO+ 1 253.0289 1.15
254.0367 C15H9ClNO+ 1 254.0367 0
256.0323 C15H8ClFN+ 1 256.0324 -0.14
260.0036 C14H8Cl2N+ 2 260.0028 3.01
272.0274 C15H8ClFNO+ 1 272.0273 0.38
280.0091 C14H9Cl2FN+ 1 280.0091 0.22
287.9977 C15H8Cl2NO+ 1 287.9977 -0.04
308.0041 C15H9Cl2FNO+ 1 308.004 0.28
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
95.0291 160452 42
113.0397 67510.3 17
123.0353 1045744.3 276
150.0105 486478.6 128
162.0106 2082149.6 550
166.0053 18591.8 4
168.0213 87192.7 23
178.0057 29604.3 7
178.0167 131287.9 34
183.9716 65250.8 17
184.9794 403839.6 106
188.025 12233 3
195.9718 38532.6 10
196.9794 3777083.2 999
209.0637 214769.3 56
210.0715 149037.8 39
212.9744 42916.2 11
213.9821 2805858 742
217.0214 58623.2 15
221.9883 17809.7 4
225.034 135904 35
228.9692 299994 79
237.0586 436599.3 115
238.0665 55046.8 14
244.0325 253491.7 67
245.0404 384360.2 101
253.0292 67934.9 17
254.0367 35189.9 9
256.0323 18762.6 4
260.0036 18752.1 4
272.0274 626599.3 165
280.0091 34631.5 9
287.9977 29420.9 7
308.0041 185934.9 49
//