ACCESSION: MSBNK-Eawag-EQ309006
RECORD_TITLE: Coumachlor; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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: splash10-00dj-3910000000-86638bbe361ec99f399c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 2.57
51.023 C4H3+ 1 51.0229 1.83
53.0023 C3HO+ 1 53.0022 2.62
53.0388 C4H5+ 1 53.0386 3.27
65.0386 C5H5+ 1 65.0386 0.51
68.9971 C3HO2+ 1 68.9971 -0.08
77.0386 C6H5+ 1 77.0386 0.04
79.0543 C6H7+ 1 79.0542 0.93
81.0334 C5H5O+ 1 81.0335 -1
89.0386 C7H5+ 1 89.0386 0.04
91.0542 C7H7+ 1 91.0542 0.15
93.0335 C6H5O+ 1 93.0335 0.09
95.0492 C6H7O+ 1 95.0491 0.2
102.0464 C8H6+ 1 102.0464 0.28
105.0448 C6H5N2+ 1 105.0447 0.62
107.0494 C7H7O+ 1 107.0491 2.14
111.0441 C6H7O2+ 1 111.0441 0.31
115.0542 C9H7+ 1 115.0542 -0.49
119.0492 C8H7O+ 1 119.0491 0.24
121.0284 C7H5O2+ 1 121.0284 0.12
125.0152 C7H6Cl+ 1 125.0153 -0.11
127.0541 C10H7+ 1 127.0542 -1.31
128.0621 C10H8+ 1 128.0621 0.14
129.0336 C9H5O+ 1 129.0335 1.15
129.0447 C8H5N2+ 1 129.0447 0.2
137.0153 C8H6Cl+ 1 137.0153 0.26
138.9946 C7H4ClO+ 1 138.9945 0.44
139.039 C7H7O3+ 1 139.039 0
145.0286 C9H5O2+ 1 145.0284 1.13
145.0649 C10H9O+ 1 145.0648 0.61
146.0727 C10H10O+ 1 146.0726 0.71
152.0621 C12H8+ 1 152.0621 0.19
153.0699 C12H9+ 1 153.0699 0.22
154.0777 C12H10+ 1 154.0777 0.25
155.0606 C10H7N2+ 1 155.0604 1.45
163.039 C9H7O3+ 1 163.039 0
164.0024 C9H5ClO+ 1 164.0023 0.1
165.0103 C9H6ClO+ 1 165.0102 0.49
165.0699 C13H9+ 1 165.0699 0.2
166.0777 C13H10+ 1 166.0777 -0.01
169.0649 C12H9O+ 1 169.0648 0.58
176.0619 C14H8+ 1 176.0621 -0.75
177.0704 C14H9+ 1 177.0699 2.79
178.0777 C14H10+ 1 178.0777 -0.12
181.0648 C13H9O+ 1 181.0648 -0.01
182.0728 C13H10O+ 1 182.0726 0.95
189.0468 C12H10Cl+ 1 189.0466 1.03
189.0549 C11H9O3+ 1 189.0546 1.64
191.0339 C10H7O4+ 1 191.0339 0.18
193.0647 C14H9O+ 1 193.0648 -0.32
194.0727 C14H10O+ 1 194.0726 0.28
199.031 C13H8Cl+ 1 199.0309 0.68
201.0464 C13H10Cl+ 1 201.0466 -0.77
204.0571 C15H8O+ 1 204.057 0.66
205.0649 C15H9O+ 1 205.0648 0.68
206.0727 C15H10O+ 1 206.0726 0.6
209.0002 C10H6ClO3+ 1 209 0.82
217.0417 C13H10ClO+ 1 217.0415 0.88
221.0599 C15H9O2+ 1 221.0597 0.7
229.042 C14H10ClO+ 1 229.0415 2.19
239.0262 C15H8ClO+ 1 239.0258 1.68
249.0547 C16H9O3+ 1 249.0546 0.48
250.0627 C16H10O3+ 1 250.0624 1.06
257.0367 C15H10ClO2+ 1 257.0364 1.31
267.0213 C16H8ClO2+ 1 267.0207 2.01
283.0156 C16H8ClO3+ 1 283.0156 -0.1
285.0316 C16H10ClO3+ 1 285.0313 0.99
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
50.0152 658434 6
51.023 219631 2
53.0023 189755.5 2
53.0388 537993.7 5
65.0386 25779728.3 271
68.9971 7061159.4 74
77.0386 4187604.8 44
79.0543 989097.6 10
81.0334 191429.2 2
89.0386 1784874.3 18
91.0542 13277344.6 140
93.0335 11760933.8 124
95.0492 49906328.2 526
102.0464 5616320.9 59
105.0448 6254072.8 65
107.0494 523624.8 5
111.0441 13073059.1 137
115.0542 532807.3 5
119.0492 2758303.4 29
121.0284 94717210.5 999
125.0152 1018919.9 10
127.0541 570750 6
128.0621 3838364.8 40
129.0336 1067716.9 11
129.0447 1789585.3 18
136.0075 997689.6161 10
137.0153 12783387.8 134
138.9946 1209591.5 12
139.039 4211981.9 44
145.0286 1181621.7 12
145.0649 1010241.1 10
146.0727 157238.5 1
152.0621 7010287.8 73
153.0699 25669445.4 270
154.0777 10981691.8 115
155.0606 648325.3 6
162.9947 2636444.926 27
163.039 29930407 315
164.0024 558072.3 5
165.0103 5074471.7 53
165.0699 11086724.1 116
166.0777 5694242 60
169.0649 996691.5 10
176.0619 2659691.1 28
177.0704 910635.9 9
178.0777 6877998.1 72
181.0648 5885095.2 62
182.0728 5237772.7 55
189.0468 4678462.7 49
189.0549 684021 7
191.0339 7830789.2 82
193.0647 1604356.1 16
194.0727 2831320.3 29
199.031 278643.6 2
201.0464 1576878.5 16
204.0571 1008611 10
205.0649 1210560.8 12
206.0727 269300.9 2
209.0002 1127945 11
217.0417 2865404.2 30
221.0599 9819671.5 103
229.042 179787.1 1
239.0262 890220.8 9
249.0547 17906422 188
250.0627 881571.1 9
257.0367 2188229.6 23
267.0213 743671.5 7
283.0156 241621.9 2
285.0316 297762.3 3
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