ACCESSION: MSBNK-Eawag-EA294413
RECORD_TITLE: Dimethomorph; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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: splash10-0170-1940000000-4dbf0208227fac558b37
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.32
53.0385 C4H5+ 1 53.0386 -0.88
65.0386 C5H5+ 1 65.0386 -0.25
66.0464 C5H6+ 1 66.0464 -0.33
69.0335 C4H5O+ 1 69.0335 -0.6
70.0287 C3H4NO+ 1 70.0287 0
77.0386 C6H5+ 1 77.0386 -0.35
79.0542 C6H7+ 1 79.0542 -0.46
81.0698 C6H9+ 1 81.0699 -0.58
86.9996 C4H4Cl+ 1 86.9996 -0.51
89.0385 C7H5+ 1 89.0386 -0.41
90.0464 C7H6+ 1 90.0464 0.09
91.0543 C7H7+ 1 91.0542 0.7
92.0256 C6H4O+ 1 92.0257 -0.61
94.0413 C6H6O+ 1 94.0413 -0.39
95.0491 C6H7O+ 1 95.0491 -0.85
98.9995 C5H4Cl+ 1 98.9996 -0.95
102.0464 C8H6+ 1 102.0464 0.08
105.0334 C7H5O+ 1 105.0335 -0.77
105.0447 C6H5N2+ 1 105.0447 -0.42
107.0126 C6H3O2+ 1 107.0128 -0.99
107.0492 C4H10ClN+ 2 107.0496 -4.38
109.0284 C6H5O2+ 2 109.0284 -0.42
109.0647 C7H9O+ 1 109.0648 -0.65
110.9995 C6H4Cl+ 1 110.9996 -0.67
114.0548 C5H8NO2+ 1 114.055 -1.45
117.0337 C8H5O+ 2 117.0335 1.78
118.0413 C8H6O+ 2 118.0413 0.29
121.0284 C7H5O2+ 2 121.0284 -0.46
122.0362 C7H6O2+ 2 122.0362 -0.33
125.0152 C7H6Cl+ 1 125.0153 -0.59
126.0312 C6H6O3+ 2 126.0311 0.59
129.0101 C6H6ClO+ 1 129.0102 -0.61
131.0492 C9H7O+ 2 131.0491 0.3
133.0282 C8H5O2+ 2 133.0284 -1.25
135.0439 C8H7O2+ 1 135.0441 -1.45
137.015 C8H6Cl+ 1 137.0153 -2
137.0596 C8H9O2+ 2 137.0597 -0.48
138.9945 C7H4ClO+ 1 138.9945 -0.35
139.0057 C9HNO+ 1 139.0053 2.91
146.0361 C9H6O2+ 2 146.0362 -1.1
149.0152 C9H6Cl+ 1 149.0153 -0.57
150.0312 C8H6O3+ 2 150.0311 0.16
151.0381 C6H5N3O2+ 1 151.0376 3.19
151.054 C12H7+ 1 151.0542 -1.17
152.062 C12H8+ 1 152.0621 -0.54
153.0697 C12H9+ 1 153.0699 -0.89
155.0702 C8H11O3+ 2 155.0703 -0.2
162.9944 C9H4ClO+ 1 162.9945 -0.79
163.054 C13H7+ 1 163.0542 -1.33
164.0618 C13H8+ 1 164.0621 -1.41
165.0546 C9H9O3+ 2 165.0546 -0.37
165.0697 C13H9+ 1 165.0699 -1.07
166.0776 C13H10+ 1 166.0777 -0.73
167.0854 C13H11+ 1 167.0855 -0.7
168.0566 C12H8O+ 2 168.057 -2.06
176.0619 C14H8+ 1 176.0621 -0.75
177.0697 C14H9+ 1 177.0699 -0.77
178.0776 C14H10+ 1 178.0777 -0.85
179.0602 C12H7N2+ 1 179.0604 -0.81
179.0853 C14H11+ 1 179.0855 -1.21
180.0568 C13H8O+ 2 180.057 -0.81
181.0647 C13H9O+ 2 181.0648 -0.73
187.0308 C12H8Cl+ 1 187.0309 -0.72
192.0569 C14H8O+ 2 192.057 -0.45
193.0645 C11H12ClN+ 2 193.0653 -3.83
193.076 C13H9N2+ 1 193.076 -0.39
194.0725 C14H10O+ 2 194.0726 -0.6
195.0803 C14H11O+ 2 195.0804 -0.67
198.0236 C13H7Cl+ 1 198.0231 2.48
199.0308 C13H8Cl+ 1 199.0309 -0.42
200.0387 C13H9Cl+ 1 200.0387 0
201.0464 C13H10Cl+ 1 201.0466 -0.77
205.0647 C15H9O+ 2 205.0648 -0.25
205.0758 C14H9N2+ 1 205.076 -1.1
206.0725 C15H10O+ 2 206.0726 -0.71
207.0805 C15H11O+ 2 207.0804 0.14
208.0519 C11H11ClNO+ 2 208.0524 -2.2
208.0884 C15H12O+ 2 208.0883 0.55
211.0308 C14H8Cl+ 1 211.0309 -0.3
212.0386 C14H9Cl+ 1 212.0387 -0.7
213.0464 C14H10Cl+ 1 213.0466 -0.63
215.0257 C13H8ClO+ 1 215.0258 -0.65
220.0528 C15H8O2+ 2 220.0519 4.04
221.0595 C15H9O2+ 2 221.0597 -0.93
222.0678 C15H10O2+ 2 222.0675 1.35
223.0752 C15H11O2+ 2 223.0754 -0.61
226.0178 C14H7ClO+ 1 226.018 -1.08
227.0257 C14H8ClO+ 1 227.0258 -0.3
228.0335 C14H9ClO+ 1 228.0336 -0.63
229.0413 C14H10ClO+ 1 229.0415 -0.91
230.0489 C14H11ClO+ 1 230.0493 -1.63
235.0752 C16H11O2+ 2 235.0754 -0.79
238.0988 C16H14O2+ 2 238.0988 -0.09
239.0256 C15H8ClO+ 1 239.0258 -1.04
240.0342 C15H9ClO+ 1 240.0336 2.48
241.0414 C15H10ClO+ 1 241.0415 -0.37
242.0491 C15H11ClO+ 1 242.0493 -0.76
243.0206 C14H8ClO2+ 1 243.0207 -0.67
255.0205 C15H8ClO2+ 1 255.0207 -1.07
257.0363 C15H10ClO2+ 1 257.0364 -0.29
258.0439 C15H11ClO2+ 1 258.0442 -1.12
283.0169 C16H8ClO3+ 1 283.0156 4.42
285.0309 C16H10ClO3+ 1 285.0313 -1.29
388.1316 C21H23ClNO4+ 1 388.131 1.62
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
51.0229 6203.6 8
53.0385 15970.1 21
65.0386 17642.9 23
66.0464 92825.1 124
69.0335 6469.3 8
70.0287 218052 291
77.0386 164883.5 220
79.0542 113972.2 152
81.0698 29288.4 39
86.9996 21865.5 29
89.0385 29288 39
90.0464 4683.8 6
91.0543 18203.4 24
92.0256 34247.1 45
94.0413 87051.6 116
95.0491 14969.6 20
98.9995 15554.9 20
102.0464 14948.8 19
105.0334 19560 26
105.0447 84410.2 112
107.0126 17759.1 23
107.0492 21576.2 28
109.0284 23427.2 31
109.0647 112000.6 149
110.9995 61418.7 82
114.0548 11498.9 15
117.0337 9742.5 13
118.0413 10974 14
121.0284 95156.3 127
122.0362 276633.1 369
125.0152 427353.5 571
126.0312 4873.1 6
129.0101 13033.3 17
131.0492 14010.9 18
133.0282 6101.2 8
135.0439 10182.5 13
137.015 27272.3 36
137.0596 152358.9 203
138.9945 395913.5 529
139.0057 334854.1 447
146.0361 6570.3 8
149.0152 16226.3 21
150.0312 13058.3 17
151.0381 6469.2 8
151.054 34673.8 46
152.062 694690.2 929
153.0697 13330.3 17
155.0702 11900.3 15
162.9944 36533.8 48
163.054 17947.2 24
164.0618 28477.7 38
165.0546 491067.4 656
165.0697 474729 634
166.0776 186376.9 249
167.0854 284604.3 380
168.0566 15599.5 20
176.0619 106381.6 142
177.0697 193500.8 258
178.0776 248378.3 332
179.0602 18786.5 25
179.0853 48168.2 64
180.0568 110542.3 147
181.0647 21836.7 29
187.0308 207598.5 277
192.0569 52537.5 70
193.0645 37997.3 50
193.076 10230.3 13
194.0725 143458.6 191
195.0803 250391.2 334
198.0236 8348.9 11
199.0308 663247.3 886
200.0387 15003.8 20
201.0464 40147.7 53
205.0647 46582.4 62
205.0758 21370.8 28
206.0725 11798.7 15
207.0805 32444.7 43
208.0519 26318.8 35
208.0884 11742.6 15
211.0308 22477.8 30
212.0386 186035.5 248
213.0464 26510.1 35
215.0257 428921.8 573
220.0528 9343.4 12
221.0595 22002.7 29
222.0678 13039.3 17
223.0752 124525.3 166
226.0178 28376.4 37
227.0257 747017.2 999
228.0335 96759.8 129
229.0413 55564.2 74
230.0489 8306.4 11
235.0752 47875.4 64
238.0988 27536 36
239.0256 22018.6 29
240.0342 5803.9 7
241.0414 84352.1 112
242.0491 339746.8 454
243.0206 316613.4 423
255.0205 8346 11
257.0363 63985.4 85
258.0439 58823.3 78
283.0169 4760.3 6
285.0309 5238.6 7
388.1316 5857.1 7
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