ACCESSION: MSBNK-Eawag-EQ360457
RECORD_TITLE: Profoxydim; LC-ESI-QFT; MS2; CE: 120; 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 120 (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: splash10-0159-9800000000-b97b1685f33e2ddae293
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -2.05
57.0345 C3H5O- 1 57.0346 -2.25
58.996 C2H3S- 1 58.9961 -0.76
64.0192 C4H2N- 1 64.0193 -0.67
65.0396 C5H5- 1 65.0397 -0.52
65.9985 C3NO- 1 65.9985 -0.26
67.0189 C4H3O- 1 67.0189 -0.72
68.0141 C3H2NO- 1 68.0142 -1.28
69.0346 C4H5O- 1 69.0346 -0.12
82.0298 C4H4NO- 1 82.0298 -0.94
90.0349 C6H4N- 1 90.0349 -0.7
91.0189 C6H3O- 1 91.0189 0.02
92.0141 C5H2NO- 1 92.0142 -1.06
92.0506 C6H6N- 1 92.0506 -0.25
93.0345 C6H5O- 1 93.0346 -1.16
94.0298 C5H4NO- 1 94.0298 -0.82
95.0138 C5H3O2- 1 95.0139 -0.77
95.0501 C6H7O- 1 95.0502 -1.56
101.0429 C5H9S- 1 101.043 -1.24
106.0299 C6H4NO- 1 106.0298 0.31
107.0503 C7H7O- 2 107.0502 0.76
108.0216 C6H4O2- 1 108.0217 -1
109.0296 C6H5O2- 2 109.0295 0.61
118.0299 C7H4NO- 1 118.0298 0.36
120.0091 C6H2NO2- 1 120.0091 -0.43
121.0658 C8H9O- 2 121.0659 -0.9
126.9955 C6H4ClO- 1 126.9956 -0.6
131.0374 C8H5NO- 1 131.0377 -1.93
133.0168 C7H3NO2- 1 133.0169 -0.8
134.0247 C7H4NO2- 1 134.0248 -0.16
135.0326 C7H5NO2- 1 135.0326 0.32
136.0404 C7H6NO2- 1 136.0404 0.35
146.0247 C8H4NO2- 1 146.0248 -0.42
156.0458 C10H6NO- 2 156.0455 1.75
160.0402 C9H6NO2- 1 160.0404 -1.32
162.0559 C9H8NO2- 1 162.0561 -0.69
174.0558 C10H8NO2- 1 174.0561 -1.62
192.0486 C10H10NOS- 1 192.0489 -1.61
194.0642 C10H12NOS- 1 194.0645 -1.74
236.0751 C12H14NO2S- 1 236.0751 -0.01
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
50.0035 300727.2 18
57.0345 56514.9 3
58.996 245755.9 15
64.0192 244252.4 15
65.0396 57011.2 3
65.9985 15885564 999
67.0189 234419.4 14
68.0141 113828.7 7
69.0346 577240.6 36
82.0298 156734.4 9
90.0349 170074.1 10
91.0189 92493.2 5
92.0141 92488 5
92.0506 55644 3
93.0345 56720.3 3
94.0298 80231.3 5
95.0138 85425.3 5
95.0501 16177.3 1
101.0429 63695.2 4
106.0299 25968.1 1
107.0503 47170.2 2
108.0216 48929.1 3
109.0296 16917.4 1
118.0299 49873.6 3
120.0091 5315780 334
121.0658 19171.3 1
126.9955 521258.3 32
131.0374 100444.3 6
133.0168 68401.4 4
134.0247 9733871 612
135.0326 43998.5 2
136.0404 21004.2 1
146.0247 45368.1 2
156.0458 21450.2 1
160.0402 125509.5 7
162.0559 309367.6 19
174.0558 82540.4 5
192.0486 44437 2
194.0642 17498.9 1
236.0751 38742.2 2
//
