ACCESSION: MSBNK-Eawag-EQ309004
RECORD_TITLE: Coumachlor; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3090
CH$NAME: Coumachlor
CH$NAME: Ratilan
CH$NAME: 3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H15ClO4
CH$EXACT_MASS: 342.06589
CH$SMILES: CC(=O)CC(C1=CC=C(C=C1)Cl)C2=C(C3=CC=CC=C3OC2=O)O
CH$IUPAC: InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3
CH$LINK: CAS
81-82-3
CH$LINK: KEGG
C16805
CH$LINK: PUBCHEM
CID:54682651
CH$LINK: INCHIKEY
DEKWZWCFHUABHE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10443016
CH$LINK: COMPTOX
DTXSID8041797
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 12.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 343.0736
MS$FOCUSED_ION: PRECURSOR_M/Z 343.0732
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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: splash10-03dr-0960000000-3ac66a7ae9d83237e3b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.25
68.9971 C3HO2+ 1 68.9971 0.5
69.0335 C4H5O+ 1 69.0335 0.42
91.0542 C7H7+ 1 91.0542 0.15
93.0336 C6H5O+ 1 93.0335 1.28
95.0492 C6H7O+ 1 95.0491 0.41
105.0335 C7H5O+ 1 105.0335 0.27
105.0448 C6H5N2+ 1 105.0447 0.43
111.0441 C6H7O2+ 1 111.0441 0.4
119.0491 C8H7O+ 1 119.0491 -0.09
121.0284 C7H5O2+ 1 121.0284 0.28
125.0152 C7H6Cl+ 1 125.0153 -0.51
128.0622 C10H8+ 1 128.0621 0.77
129.0332 C9H5O+ 1 129.0335 -2.33
137.0154 C8H6Cl+ 1 137.0153 0.92
138.9945 C7H4ClO+ 1 138.9945 -0.42
139.0391 C7H7O3+ 1 139.039 0.86
145.0288 C9H5O2+ 1 145.0284 2.92
145.0649 C10H9O+ 1 145.0648 0.75
146.0726 C10H10O+ 1 146.0726 -0.39
153.07 C12H9+ 1 153.0699 0.54
154.0777 C12H10+ 1 154.0777 0.25
155.0604 C10H7N2+ 1 155.0604 0.42
163.039 C9H7O3+ 1 163.039 0.24
165.0102 C9H6ClO+ 1 165.0102 0.37
165.0697 C13H9+ 1 165.0699 -0.89
166.0782 C13H10+ 1 166.0777 3.06
173.0231 C10H5O3+ 1 173.0233 -1.56
175.0389 C10H7O3+ 1 175.039 -0.4
177.0702 C14H9+ 1 177.0699 1.77
178.0778 C14H10+ 1 178.0777 0.55
181.0416 C10H10ClO+ 1 181.0415 0.67
181.0647 C13H9O+ 1 181.0648 -0.61
182.0727 C13H10O+ 1 182.0726 0.68
189.0466 C12H10Cl+ 1 189.0466 0.08
189.0548 C11H9O3+ 1 189.0546 0.9
191.034 C10H7O4+ 1 191.0339 0.39
193.0651 C14H9O+ 1 193.0648 1.55
194.0725 C14H10O+ 1 194.0726 -0.44
199.0309 C13H8Cl+ 1 199.0309 0.13
201.0465 C13H10Cl+ 1 201.0466 -0.22
205.0414 C12H10ClO+ 1 205.0415 -0.53
205.0648 C15H9O+ 1 205.0648 -0.15
206.0727 C15H10O+ 1 206.0726 0.16
209.0001 C10H6ClO3+ 1 209 0.54
213.0466 C14H10Cl+ 1 213.0466 0.31
217.0417 C13H10ClO+ 1 217.0415 1.02
221.0601 C15H9O2+ 1 221.0597 1.96
222.0678 C15H10O2+ 1 222.0675 1.03
229.0416 C14H10ClO+ 1 229.0415 0.35
239.0259 C15H8ClO+ 1 239.0258 0.21
241.0419 C15H10ClO+ 1 241.0415 1.95
249.0548 C16H9O3+ 1 249.0546 0.84
250.0625 C16H10O3+ 1 250.0624 0.42
257.0365 C15H10ClO2+ 1 257.0364 0.45
267.0211 C16H8ClO2+ 1 267.0207 1.22
283.0153 C16H8ClO3+ 1 283.0156 -1.34
285.0315 C16H10ClO3+ 1 285.0313 0.64
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
65.0386 1470137.5 10
68.9971 1710286.1 11
69.0335 160588.3 1
91.0542 3521020.7 24
93.0336 1122829.5 7
95.0492 12847481.4 87
105.0335 242170.3 1
105.0448 1023206.3 6
111.0441 939985.9 6
119.0491 1242301.6 8
121.0284 37415826.8 255
125.0152 1516169.6 10
128.0622 2068678.9 14
129.0332 211978.6 1
137.0154 1866381.1 12
138.9945 1209852.8 8
139.0391 2064850.5 14
145.0288 263338.6 1
145.0649 1437660.3 9
146.0726 631753.7 4
153.07 12200113.3 83
154.0777 3301702.3 22
155.0604 612759.4 4
163.039 146145942 999
165.0102 10559726.2 72
165.0697 631942.2 4
166.0782 1118743.6 7
173.0231 654122 4
175.0389 317208.7 2
177.0702 201935.6 1
178.0778 2952797.6 20
181.0416 9505226.1 64
181.0647 2611563.1 17
182.0727 8727496.6 59
189.0466 18563746.2 126
189.0548 5373577 36
191.034 28118168.8 192
193.0651 314900.7 2
194.0725 1920900.5 13
199.0309 166643.5 1
201.0465 1457971.1 9
205.0414 227749.1 1
205.0648 1309960.6 8
206.0727 553896.2 3
209.0001 2408723.2 16
213.0466 514429.6 3
217.0417 48267443.1 329
221.0601 2272001.7 15
222.0678 703413.7 4
229.0416 723062.4 4
239.0259 1328471.8 9
241.0419 313383.1 2
249.0548 45285486.7 309
250.0625 4171620.4 28
257.0365 13982101.4 95
267.0211 2668450.6 18
283.0153 231491.9 1
285.0315 89066990.1 608
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