ACCESSION: MSBNK-Eawag-EA294411
RECORD_TITLE: Dimethomorph; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2944
CH$NAME: Dimethomorph
CH$NAME: (Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-morpholinyl)-2-propen-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H22ClNO4
CH$EXACT_MASS: 387.1237
CH$SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC
CH$IUPAC: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+
CH$LINK: CAS
110488-70-5
CH$LINK: PUBCHEM
CID:86298
CH$LINK: INCHIKEY
QNBTYORWCCMPQP-NBVRZTHBSA-N
CH$LINK: CHEMSPIDER
77841
CH$LINK: COMPTOX
DTXSID10150323
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 15000
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 10.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 388.1318
MS$FOCUSED_ION: PRECURSOR_M/Z 388.131
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$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-014i-0970000000-b3023317fb2535233d3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0288 C3H4NO+ 1 70.0287 0.57
77.0385 C6H5+ 1 77.0386 -0.47
79.0542 C6H7+ 1 79.0542 -0.97
86.0601 C4H8NO+ 1 86.06 1.27
105.045 C6H5N2+ 1 105.0447 2.43
109.0648 C7H9O+ 2 109.0648 -0.1
110.9995 C6H4Cl+ 1 110.9996 -1.12
114.055 C5H8NO2+ 1 114.055 0.04
121.0284 C7H5O2+ 2 121.0284 -0.3
122.0362 C7H6O2+ 2 122.0362 0.16
125.0153 C7H6Cl+ 1 125.0153 0.21
131.0493 C9H7O+ 2 131.0491 0.91
135.0435 C8H7O2+ 1 135.0441 -4.34
137.0152 C8H6Cl+ 1 137.0153 -0.76
137.0597 C8H9O2+ 2 137.0597 0.18
138.9946 C7H4ClO+ 1 138.9945 0.3
150.0309 C8H6O3+ 2 150.0311 -1.5
152.0614 C12H8+ 1 152.0621 -4.09
155.0702 C8H11O3+ 2 155.0703 -0.52
162.9946 C9H4ClO+ 1 162.9945 0.56
165.0546 C9H9O3+ 2 165.0546 -0.12
166.0785 C13H10+ 1 166.0777 4.63
167.0855 C13H11+ 1 167.0855 -0.28
177.0703 C14H9+ 1 177.0699 2.28
178.0778 C14H10+ 1 178.0777 0.27
179.0857 C14H11+ 1 179.0855 1.13
181.0646 C13H9O+ 2 181.0648 -1.06
187.0309 C12H8Cl+ 1 187.0309 0.03
194.0719 C14H10O+ 1 194.0726 -3.9
195.0805 C14H11O+ 2 195.0804 0.15
199.0307 C13H8Cl+ 1 199.0309 -1.23
200.0386 C13H9Cl+ 1 200.0387 -0.5
201.0465 C13H10Cl+ 1 201.0466 -0.02
205.0646 C15H9O+ 2 205.0648 -0.88
206.0723 C15H10O+ 2 206.0726 -1.68
207.0802 C15H11O+ 2 207.0804 -1.21
208.0524 C11H11ClNO+ 2 208.0524 0.15
208.0882 C15H12O+ 2 208.0883 -0.56
209.0963 C15H13O+ 2 209.0961 0.9
210.1035 C15H14O+ 2 210.1039 -2.03
212.039 C14H9Cl+ 1 212.0387 1.18
213.0467 C14H10Cl+ 1 213.0466 0.54
215.0259 C13H8ClO+ 1 215.0258 0.19
223.0753 C15H11O2+ 2 223.0754 -0.12
226.018 C14H7ClO+ 1 226.018 0.2
227.0258 C14H8ClO+ 1 227.0258 0.09
228.0335 C14H9ClO+ 1 228.0336 -0.41
229.0415 C14H10ClO+ 1 229.0415 0.27
230.0492 C14H11ClO+ 1 230.0493 -0.45
235.0753 C16H11O2+ 2 235.0754 -0.28
237.0918 C13H16ClNO+ 2 237.0915 1.29
238.0988 C16H14O2+ 2 238.0988 0
239.0248 C15H8ClO+ 1 239.0258 -4.26
240.0336 C15H9ClO+ 1 240.0336 -0.27
241.0415 C15H10ClO+ 1 241.0415 0.25
242.0493 C15H11ClO+ 1 242.0493 -0.06
243.0207 C14H8ClO2+ 1 243.0207 -0.22
243.057 C15H12ClO+ 1 243.0571 -0.41
251.07 C16H11O3+ 2 251.0703 -0.92
255.0203 C15H8ClO2+ 1 255.0207 -1.86
256.0283 C15H9ClO2+ 1 256.0286 -1.21
257.0364 C15H10ClO2+ 1 257.0364 -0.01
258.0442 C15H11ClO2+ 1 258.0442 0.08
261.0677 C15H14ClO2+ 1 261.0677 0.14
266.0936 C17H14O3+ 2 266.0937 -0.4
269.0368 C16H10ClO2+ 1 269.0364 1.55
270.0441 C16H11ClO2+ 1 270.0442 -0.4
271.0154 C15H8ClO3+ 1 271.0156 -0.84
271.0532 C16H12ClO2+ 1 271.052 4.3
273.0676 C16H14ClO2+ 1 273.0677 -0.31
285.031 C16H10ClO3+ 1 285.0313 -1.05
286.039 C16H11ClO3+ 1 286.0391 -0.57
287.0466 C16H12ClO3+ 1 287.0469 -1.21
301.0626 C17H14ClO3+ 1 301.0626 -0.03
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
70.0288 424125.8 78
77.0385 14188.9 2
79.0542 15396.7 2
86.0601 6001.1 1
105.045 6337.5 1
109.0648 31580.6 5
110.9995 11105.3 2
114.055 240329 44
121.0284 12702.5 2
122.0362 63087.5 11
125.0153 483591 89
131.0493 12201.3 2
135.0435 6669.7 1
137.0152 32170.7 5
137.0597 139629.7 25
138.9946 1510448.9 280
150.0309 9579.5 1
152.0614 10150.1 1
155.0702 10623.6 1
162.9946 32307 5
165.0546 5385982.6 999
166.0785 9125.7 1
167.0855 61690.4 11
177.0703 16814.9 3
178.0778 40952.7 7
179.0857 21213.3 3
181.0646 6673.2 1
187.0309 11421.4 2
194.0719 12784.4 2
195.0805 196051.2 36
199.0307 41948.4 7
200.0386 6282.4 1
201.0465 23130.3 4
205.0646 16018.9 2
206.0723 15555.2 2
207.0802 16353.1 3
208.0524 10938.4 2
208.0882 12452.4 2
209.0963 13118.6 2
210.1035 25023.2 4
212.039 22267.1 4
213.0467 32890.7 6
215.0259 227013 42
223.0753 302661.9 56
226.018 24499.3 4
227.0258 122261.2 22
228.0335 59324.2 11
229.0415 111136.4 20
230.0492 58252.1 10
235.0753 105635.6 19
237.0918 7795.2 1
238.0988 568149.5 105
239.0248 16000.4 2
240.0336 42409.9 7
241.0415 64430.2 11
242.0493 1242212.1 230
243.0207 395370.5 73
243.057 66629.3 12
251.07 50615.9 9
255.0203 9557.4 1
256.0283 40884 7
257.0364 226433.9 41
258.0442 1158770.6 214
261.0677 20119.3 3
266.0936 108941.5 20
269.0368 26487.1 4
270.0441 194336.8 36
271.0154 25055.6 4
271.0532 12353.4 2
273.0676 1223405.5 226
285.031 45207.2 8
286.039 99635.8 18
287.0466 7840.2 1
301.0626 832001.2 154
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