ACCESSION: MSBNK-Eawag-EQ309005
RECORD_TITLE: Coumachlor; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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: splash10-022a-1920000000-553e1b9aa03aa478ce62
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 2.77
51.023 C4H3+ 1 51.0229 0.66
53.0023 C3HO+ 1 53.0022 2.81
53.0388 C4H5+ 1 53.0386 3.65
65.0386 C5H5+ 1 65.0386 0.36
68.9971 C3HO2+ 1 68.9971 0.35
69.0335 C4H5O+ 1 69.0335 0.71
77.0385 C6H5+ 1 77.0386 -0.47
79.0543 C6H7+ 1 79.0542 1.05
81.0335 C5H5O+ 1 81.0335 0.36
89.0386 C7H5+ 1 89.0386 -0.07
91.0542 C7H7+ 1 91.0542 0.04
93.0335 C6H5O+ 1 93.0335 0.31
95.0492 C6H7O+ 1 95.0491 0.3
102.0464 C8H6+ 1 102.0464 -0.02
105.0336 C7H5O+ 1 105.0335 1.23
105.0448 C6H5N2+ 1 105.0447 0.34
107.049 C7H7O+ 1 107.0491 -1.6
111.0441 C6H7O2+ 1 111.0441 0.13
115.0543 C9H7+ 1 115.0542 0.38
119.0492 C8H7O+ 1 119.0491 0.16
121.0284 C7H5O2+ 1 121.0284 0.2
125.0153 C7H6Cl+ 1 125.0153 0.37
127.0541 C10H7+ 1 127.0542 -1
128.0621 C10H8+ 1 128.0621 0.14
129.0335 C9H5O+ 1 129.0335 -0.01
129.0448 C8H5N2+ 1 129.0447 0.51
137.0153 C8H6Cl+ 1 137.0153 0.48
138.9945 C7H4ClO+ 1 138.9945 0.08
139.039 C7H7O3+ 1 139.039 0.28
145.0285 C9H5O2+ 1 145.0284 0.72
145.065 C10H9O+ 1 145.0648 1.37
146.0728 C10H10O+ 1 146.0726 1.19
152.0622 C12H8+ 1 152.0621 0.71
153.0699 C12H9+ 1 153.0699 0.22
154.0777 C12H10+ 1 154.0777 0.05
155.0604 C10H7N2+ 1 155.0604 0.03
163.039 C9H7O3+ 1 163.039 0.06
164.0025 C9H5ClO+ 1 164.0023 0.89
165.0102 C9H6ClO+ 1 165.0102 0.31
165.0699 C13H9+ 1 165.0699 -0.1
166.0778 C13H10+ 1 166.0777 0.47
169.0645 C12H9O+ 1 169.0648 -1.55
173.0233 C10H5O3+ 1 173.0233 -0.06
175.0391 C10H7O3+ 1 175.039 0.45
176.062 C14H8+ 1 176.0621 -0.46
177.07 C14H9+ 1 177.0699 0.58
178.0778 C14H10+ 1 178.0777 0.5
181.0417 C10H10ClO+ 1 181.0415 1.11
181.0648 C13H9O+ 1 181.0648 0.1
182.0728 C13H10O+ 1 182.0726 0.73
189.0467 C12H10Cl+ 1 189.0466 0.77
189.0548 C11H9O3+ 1 189.0546 0.84
191.034 C10H7O4+ 1 191.0339 0.34
193.0648 C14H9O+ 1 193.0648 -0.06
194.0727 C14H10O+ 1 194.0726 0.33
199.0308 C13H8Cl+ 1 199.0309 -0.68
201.0466 C13H10Cl+ 1 201.0466 0.08
204.0571 C15H8O+ 1 204.057 0.61
205.0651 C15H9O+ 1 205.0648 1.6
206.073 C15H10O+ 1 206.0726 1.91
209.0002 C10H6ClO3+ 1 209 1.01
213.0468 C14H10Cl+ 1 213.0466 1.15
215.0259 C13H8ClO+ 1 215.0258 0.56
217.0417 C13H10ClO+ 1 217.0415 0.93
221.0599 C15H9O2+ 1 221.0597 0.74
222.0676 C15H10O2+ 1 222.0675 0.31
229.0418 C14H10ClO+ 1 229.0415 1.44
239.0261 C15H8ClO+ 1 239.0258 1.01
249.0548 C16H9O3+ 1 249.0546 0.64
250.0626 C16H10O3+ 1 250.0624 0.5
257.0365 C15H10ClO2+ 1 257.0364 0.49
267.0208 C16H8ClO2+ 1 267.0207 0.25
283.0159 C16H8ClO3+ 1 283.0156 0.75
285.0314 C16H10ClO3+ 1 285.0313 0.36
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
50.0152 285334.4 3
51.023 126428 1
53.0023 123051.5 1
53.0388 272972 3
65.0386 8172648.8 101
68.9971 4642033.8 57
69.0335 542040.2 6
77.0385 2166225.3 26
79.0543 241952.5 3
81.0335 108512.5 1
89.0386 814508.6 10
91.0542 9000618.6 111
93.0335 6160462.4 76
95.0492 37636719.5 467
102.0464 1860909.4 23
105.0336 320411 3
105.0448 3595627.9 44
107.049 303480.6 3
111.0441 5992412 74
115.0543 152865.2 1
119.0492 2185453.6 27
121.0284 80346580.1 999
125.0153 860076.2 10
127.0541 237128.6 2
128.0621 2886522.7 35
129.0335 700839.4 8
129.0448 517766.9 6
137.0153 9127085.7 113
138.9945 1218907.5 15
139.039 4737375.7 58
145.0285 1297265.2 16
145.065 1325651.8 16
146.0728 285942 3
152.0622 2005442.1 24
153.0699 29540883 367
154.0777 9256496.6 115
155.0604 719475.6 8
163.039 76231748.7 947
164.0025 512795.5 6
165.0102 10311546.3 128
165.0699 3631906.9 45
166.0778 4005477.7 49
169.0645 321313 3
173.0233 200099.3 2
175.0391 484276 6
176.062 1075690.5 13
177.07 753538.3 9
178.0778 5978160 74
181.0417 2249096.3 27
181.0648 5920389.1 73
182.0728 9385944.5 116
189.0467 17367282.6 215
189.0548 1788876.4 22
191.034 20998230.7 261
193.0648 948680.8 11
194.0727 3334846.6 41
199.0308 317539 3
201.0466 2385920.6 29
204.0571 257668.4 3
205.0651 1365796.4 16
206.073 562431 6
209.0002 2275232.9 28
213.0468 309359 3
215.0259 203714.5 2
217.0417 18984095.5 236
221.0599 7220439.1 89
222.0676 1229354.3 15
229.0418 263037.7 3
239.0261 1390990.8 17
249.0548 35616162.4 442
250.0626 2653948.6 32
257.0365 8715371.2 108
267.0208 2143516.8 26
283.0159 510748.9 6
285.0314 10161394.1 126
//
