ACCESSION: MSBNK-Eawag-EQ360458
RECORD_TITLE: Profoxydim; LC-ESI-QFT; MS2; CE: 150; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3604
CH$NAME: Profoxydim
CH$NAME: 2-[1-[2-(4-chlorophenoxy)propoxyamino]butylidene]-5-(thian-3-yl)cyclohexane-1,3-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H32ClNO4S
CH$EXACT_MASS: 465.17406
CH$SMILES: CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC(C)OC3=CC=C(C=C3)Cl
CH$IUPAC: InChI=1S/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,26H,3-6,11-15H2,1-2H3
CH$LINK: CAS
139001-49-3
CH$LINK: PUBCHEM
CID:197395
CH$LINK: INCHIKEY
NZYQPWCHQXECMD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
26504703
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 464.1659
MS$FOCUSED_ION: PRECURSOR_M/Z 464.1668
MS$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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-014i-9100000000-d9e43904bac3495e3d21
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.85
53.0032 C3HO- 1 53.0033 -1.29
58.9961 C2H3S- 1 58.9961 -0.42
64.0192 C4H2N- 1 64.0193 -0.67
65.9985 C3NO- 1 65.9985 -0.41
67.0189 C4H3O- 1 67.0189 -0.72
67.051 H7N2O2- 1 67.0513 -4.94
68.0142 C3H2NO- 1 68.0142 -0.55
69.0345 C4H5O- 1 69.0346 -0.7
78.0349 C5H4N- 1 78.0349 -0.68
90.0349 C6H4N- 1 90.0349 -0.81
91.0188 C6H3O- 1 91.0189 -1.52
92.0141 C5H2NO- 1 92.0142 -0.62
120.009 C6H2NO2- 1 120.0091 -0.6
126.9956 C6H4ClO- 1 126.9956 0.11
133.0169 C7H3NO2- 1 133.0169 -0.5
134.0247 C7H4NO2- 1 134.0248 -0.69
160.0406 C9H6NO2- 1 160.0404 0.99
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
50.0035 795882.7 32
53.0032 25615.6 1
58.9961 180028 7
64.0192 421734.1 17
65.9985 24756754 999
67.0189 214615.2 8
67.051 62421.4 2
68.0142 78251.3 3
69.0345 154372.5 6
78.0349 80947.4 3
90.0349 176119.2 7
91.0188 24888.4 1
92.0141 229101.2 9
120.009 2337263 94
126.9956 43642.2 1
133.0169 259910.1 10
134.0247 3067577 123
160.0406 25493.6 1
//
