ACCESSION: MSBNK-Eawag-EA294407
RECORD_TITLE: Dimethomorph; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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 7500
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: splash10-0gdr-1940000000-69d72e3ad9bc3eaf8916
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.06
65.0387 C5H5+ 1 65.0386 1.28
66.0465 C5H6+ 1 66.0464 0.88
69.0335 C4H5O+ 1 69.0335 0.56
70.0288 C3H4NO+ 1 70.0287 0.71
77.0386 C6H5+ 1 77.0386 0.17
79.0543 C6H7+ 1 79.0542 0.55
81.07 C6H9+ 1 81.0699 1.64
86.9997 C4H4Cl+ 1 86.9996 1.1
89.0388 C7H5+ 1 89.0386 2.17
90.0467 C7H6+ 1 90.0464 3.2
91.0543 C7H7+ 1 91.0542 1.35
92.0257 C6H4O+ 1 92.0257 -0.07
94.0413 C6H6O+ 2 94.0413 0.25
95.0492 C6H7O+ 2 95.0491 0.3
98.9997 C5H4Cl+ 1 98.9996 0.46
102.0465 C8H6+ 1 102.0464 0.96
105.0334 C7H5O+ 1 105.0335 -0.68
105.0448 C6H5N2+ 1 105.0447 0.34
107.0128 C6H3O2+ 2 107.0128 0.32
107.0491 C4H10ClN+ 2 107.0496 -4.75
109.0284 C6H5O2+ 2 109.0284 -0.51
109.0648 C7H9O+ 2 109.0648 0.35
110.9996 C6H4Cl+ 1 110.9996 -0.13
114.0553 C5H8NO2+ 1 114.055 2.76
117.0333 C8H5O+ 1 117.0335 -1.46
118.0419 C5H9ClN+ 2 118.0418 0.82
121.0284 C7H5O2+ 2 121.0284 0.12
122.0363 C7H6O2+ 2 122.0362 0.32
125.0153 C7H6Cl+ 1 125.0153 0.29
129.0104 C6H6ClO+ 1 129.0102 2.02
131.0494 C9H7O+ 2 131.0491 1.67
133.0278 C8H5O2+ 1 133.0284 -4.55
137.0151 C8H6Cl+ 1 137.0153 -1.2
137.0597 C8H9O2+ 2 137.0597 0.18
138.9946 C7H4ClO+ 1 138.9945 0.44
139.0059 C9HNO+ 1 139.0053 4.28
146.0365 C6H9ClNO+ 2 146.0367 -1.36
150.031 C8H6O3+ 2 150.0311 -0.7
151.0541 C12H7+ 1 151.0542 -1.04
152.0621 C12H8+ 1 152.0621 0.58
153.0695 C12H9+ 1 153.0699 -2.59
154.0266 C4H9ClNO3+ 2 154.0265 0.47
155.0698 C8H11O3+ 1 155.0703 -2.78
162.9945 C9H4ClO+ 1 162.9945 -0.18
163.0543 C13H7+ 1 163.0542 0.39
164.062 C13H8+ 1 164.0621 -0.38
165.0548 C9H9O3+ 2 165.0546 0.91
165.0706 C13H9+ 1 165.0699 4.2
166.0778 C13H10+ 1 166.0777 0.77
167.0856 C13H11+ 1 167.0855 0.56
176.0621 C14H8+ 1 176.0621 0.39
177.07 C14H9+ 1 177.0699 0.53
178.0778 C14H10+ 1 178.0777 0.72
179.0598 C12H7N2+ 1 179.0604 -3.1
179.0857 C14H11+ 1 179.0855 1.02
180.0569 C13H8O+ 2 180.057 -0.37
181.0647 C13H9O+ 2 181.0648 -0.39
187.0309 C12H8Cl+ 1 187.0309 0.14
192.0567 C14H8O+ 2 192.057 -1.18
193.0655 C11H12ClN+ 2 193.0653 1.1
194.0728 C14H10O+ 2 194.0726 0.74
195.0805 C14H11O+ 2 195.0804 0.3
198.0223 C13H7Cl+ 1 198.0231 -3.89
199.0309 C13H8Cl+ 1 199.0309 0.23
200.0391 C13H9Cl+ 1 200.0387 1.85
201.0467 C13H10Cl+ 1 201.0466 0.82
206.0727 C15H10O+ 2 206.0726 0.21
207.0802 C15H11O+ 2 207.0804 -1.26
208.0516 C11H11ClNO+ 2 208.0524 -3.64
208.0885 C15H12O+ 2 208.0883 1.07
211.0313 C14H8Cl+ 1 211.0309 1.92
212.0389 C14H9Cl+ 1 212.0387 0.62
213.047 C14H10Cl+ 1 213.0466 1.9
215.0259 C13H8ClO+ 1 215.0258 0.47
220.0509 C15H8O2+ 1 220.0519 -4.41
221.0604 C12H12ClNO+ 2 221.0602 1.03
222.0683 C15H10O2+ 2 222.0675 3.42
223.0754 C15H11O2+ 2 223.0754 0.2
226.0182 C14H7ClO+ 1 226.018 1
227.0259 C14H8ClO+ 1 227.0258 0.58
228.0337 C14H9ClO+ 1 228.0336 0.2
229.0414 C14H10ClO+ 1 229.0415 -0.39
230.0504 C14H11ClO+ 1 230.0493 4.76
235.0757 C13H14ClNO+ 2 235.0758 -0.74
238.0985 C16H14O2+ 2 238.0988 -1.6
239.0258 C15H8ClO+ 1 239.0258 -0.16
240.0333 C15H9ClO+ 1 240.0336 -1.27
241.0416 C15H10ClO+ 1 241.0415 0.5
242.0494 C15H11ClO+ 1 242.0493 0.36
243.0207 C14H8ClO2+ 1 243.0207 0.03
255.0204 C15H8ClO2+ 1 255.0207 -1.27
256.0283 C15H9ClO2+ 1 256.0286 -0.89
257.0365 C15H10ClO2+ 1 257.0364 0.37
258.0444 C15H11ClO2+ 1 258.0442 0.7
269.0375 C16H10ClO2+ 1 269.0364 4.26
283.0155 C16H8ClO3+ 1 283.0156 -0.56
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
53.0386 21515.8 16
65.0387 31746.4 24
66.0465 156889.4 120
69.0335 8812.5 6
70.0288 426531.9 328
77.0386 292596.3 225
79.0543 217076 167
81.07 57735.9 44
86.9997 52070.5 40
89.0388 51960.9 40
90.0467 16425 12
91.0543 21684.7 16
92.0257 74597.6 57
94.0413 134217 103
95.0492 25699.5 19
98.9997 24286 18
102.0465 32948.8 25
105.0334 41742.3 32
105.0448 151534.1 116
107.0128 45279.4 34
107.0491 33602.5 25
109.0284 67267.7 51
109.0648 208930.7 160
110.9996 112167.3 86
114.0553 21982.2 16
117.0333 12773 9
118.0419 14521.3 11
121.0284 158373.1 122
122.0363 464270.7 357
125.0153 759313.6 585
129.0104 22451.8 17
131.0494 36532.8 28
133.0278 14797.9 11
137.0151 49727.8 38
137.0597 249874.8 192
138.9946 745535.3 574
139.0059 598309.1 460
146.0365 14905.9 11
150.031 24501 18
151.0541 58907 45
152.0621 1150106.3 886
153.0695 19876.7 15
154.0266 12138.2 9
155.0698 18657.5 14
162.9945 69218.7 53
163.0543 28622.5 22
164.062 52447.1 40
165.0548 842787.3 649
165.0706 673427.6 518
166.0778 321622.3 247
167.0856 510204.7 393
176.0621 219804.6 169
177.07 341146.4 262
178.0778 435797 335
179.0598 31873.1 24
179.0857 85580.2 65
180.0569 223604 172
181.0647 45856.7 35
187.0309 346656.1 267
192.0567 102369 78
193.0655 89455.4 68
194.0728 250003.4 192
195.0805 426286.1 328
198.0223 10449 8
199.0309 1143250.7 880
200.0391 16101.3 12
201.0467 83742 64
206.0727 24350.2 18
207.0802 60855.7 46
208.0516 45290.2 34
208.0885 23110.4 17
211.0313 21767.9 16
212.0389 320852.3 247
213.047 48484.4 37
215.0259 782700.2 603
220.0509 17293.1 13
221.0604 24136.1 18
222.0683 27008.7 20
223.0754 269124.2 207
226.0182 31936.8 24
227.0259 1296567.4 999
228.0337 170020 130
229.0414 110661.5 85
230.0504 12188.8 9
235.0757 68644.2 52
238.0985 63193 48
239.0258 48605.2 37
240.0333 14574 11
241.0416 166379.5 128
242.0494 598749.3 461
243.0207 549958.2 423
255.0204 16379.4 12
256.0283 13698.4 10
257.0365 152269.5 117
258.0444 89458.5 68
269.0375 17058 13
283.0155 15637 12
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