ACCESSION: MSBNK-Eawag-EA294406
RECORD_TITLE: Dimethomorph; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-014l-1970000000-51408331d4c74dd6e809
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0384 C4H5+ 1 53.0386 -2.58
65.0384 C5H5+ 1 65.0386 -2.41
66.0464 C5H6+ 1 66.0464 -0.18
70.0288 C3H4NO+ 1 70.0287 0.57
77.0386 C6H5+ 1 77.0386 0.43
79.0543 C6H7+ 1 79.0542 0.55
81.07 C6H9+ 1 81.0699 0.9
86.9996 C4H4Cl+ 1 86.9996 -0.51
88.0758 C4H10NO+ 1 88.0757 0.79
89.0385 C7H5+ 1 89.0386 -0.64
91.0541 C7H7+ 1 91.0542 -1.83
92.0261 C6H4O+ 2 92.0257 4.93
94.0414 C6H6O+ 2 94.0413 1.32
105.0334 C7H5O+ 1 105.0335 -0.58
105.0447 C6H5N2+ 1 105.0447 -0.14
107.0493 C4H10ClN+ 2 107.0496 -3.53
109.0284 C6H5O2+ 2 109.0284 0.22
109.0648 C7H9O+ 2 109.0648 -0.1
110.9995 C6H4Cl+ 1 110.9996 -0.67
114.055 C5H8NO2+ 1 114.055 0.04
121.0285 C7H5O2+ 2 121.0284 1.19
122.0363 C7H6O2+ 2 122.0362 0.48
125.0153 C7H6Cl+ 1 125.0153 0.29
129.0098 C6H6ClO+ 1 129.0102 -2.78
131.0489 C9H7O+ 1 131.0491 -1.99
133.028 C8H5O2+ 1 133.0284 -2.9
133.0651 C6H12ClN+ 2 133.0653 -1.42
135.0441 C8H7O2+ 2 135.0441 0.55
137.0149 C8H6Cl+ 1 137.0153 -2.22
137.0598 C8H9O2+ 2 137.0597 0.39
138.9946 C7H4ClO+ 1 138.9945 0.51
139.0056 C9HNO+ 1 139.0053 2.41
146.0365 C6H9ClNO+ 2 146.0367 -1.36
148.0512 C9H8O2+ 1 148.0519 -4.53
150.0311 C8H6O3+ 2 150.0311 -0.3
152.062 C12H8+ 1 152.0621 -0.21
155.0705 C8H11O3+ 2 155.0703 1.74
162.9944 C9H4ClO+ 1 162.9945 -0.61
165.0548 C9H9O3+ 2 165.0546 0.84
166.0779 C13H10+ 1 166.0777 1.13
167.0856 C13H11+ 1 167.0855 0.32
168.0569 C12H8O+ 2 168.057 -0.63
176.062 C14H8+ 1 176.0621 -0.12
177.0699 C14H9+ 1 177.0699 0.36
178.0778 C14H10+ 1 178.0777 0.5
179.0856 C14H11+ 1 179.0855 0.41
180.0567 C13H8O+ 2 180.057 -1.37
181.0643 C13H9O+ 1 181.0648 -2.44
187.0309 C12H8Cl+ 1 187.0309 0.19
192.0568 C14H8O+ 2 192.057 -0.61
193.0659 C11H12ClN+ 1 193.0653 2.96
194.0726 C14H10O+ 2 194.0726 -0.08
195.0805 C14H11O+ 2 195.0804 0.3
199.031 C13H8Cl+ 1 199.0309 0.28
200.0386 C13H9Cl+ 1 200.0387 -0.75
201.0466 C13H10Cl+ 1 201.0466 0.13
202.0541 C13H11Cl+ 1 202.0544 -1.58
206.0722 C15H10O+ 2 206.0726 -1.87
207.0807 C12H14ClN+ 2 207.0809 -1.1
208.0516 C11H11ClNO+ 2 208.0524 -3.79
208.0877 C15H12O+ 1 208.0883 -2.87
212.0387 C14H9Cl+ 1 212.0387 -0.04
213.047 C14H10Cl+ 1 213.0466 2
215.0259 C13H8ClO+ 1 215.0258 0.47
220.0515 C15H8O2+ 2 220.0519 -1.87
221.0602 C12H12ClNO+ 2 221.0602 -0.15
222.0678 C15H10O2+ 2 222.0675 1.03
223.0754 C15H11O2+ 2 223.0754 0.29
226.0175 C14H7ClO+ 1 226.018 -2.05
227.0259 C14H8ClO+ 1 227.0258 0.18
228.0335 C14H9ClO+ 1 228.0336 -0.59
229.0414 C14H10ClO+ 1 229.0415 -0.35
230.0497 C14H11ClO+ 1 230.0493 1.59
235.0755 C16H11O2+ 2 235.0754 0.66
237.0921 C13H16ClNO+ 2 237.0915 2.52
238.0989 C16H14O2+ 2 238.0988 0.25
239.0256 C15H8ClO+ 1 239.0258 -0.87
240.034 C15H9ClO+ 1 240.0336 1.52
241.0417 C15H10ClO+ 1 241.0415 0.96
242.0493 C15H11ClO+ 1 242.0493 -0.1
243.0207 C14H8ClO2+ 1 243.0207 -0.1
251.0699 C16H11O3+ 2 251.0703 -1.48
255.0216 C15H8ClO2+ 1 255.0207 3.44
257.0363 C15H10ClO2+ 1 257.0364 -0.33
258.0441 C15H11ClO2+ 1 258.0442 -0.3
269.0367 C16H10ClO2+ 1 269.0364 1.18
270.0437 C16H11ClO2+ 1 270.0442 -2.03
273.0675 C16H14ClO2+ 1 273.0677 -0.86
285.0306 C16H10ClO3+ 1 285.0313 -2.59
286.0399 C16H11ClO3+ 1 286.0391 2.54
303.0431 C16H12ClO4+ 2 303.0419 3.95
390.1351 C20H23ClN2O4+ 1 390.1341 2.57
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
53.0384 22341.8 6
65.0384 9177.6 2
66.0464 64969.5 18
70.0288 599459.4 171
77.0386 158924.4 45
79.0543 153514.4 43
81.07 44084.4 12
86.9996 24287.5 6
88.0758 9904 2
89.0385 18583.6 5
91.0541 25153.1 7
92.0261 19525.5 5
94.0414 84102 24
105.0334 36834.5 10
105.0447 58386.7 16
107.0493 34230.9 9
109.0284 58216.4 16
109.0648 188769.5 53
110.9995 66356.5 18
114.055 115563.4 33
121.0285 78306.2 22
122.0363 389681.9 111
125.0153 960652.9 274
129.0098 16446.3 4
131.0489 30696.8 8
133.028 13373 3
133.0651 15298.3 4
135.0441 18111.6 5
137.0149 61649.7 17
137.0598 493211.7 140
138.9946 1538535.4 439
139.0056 330491.3 94
146.0365 23775.6 6
148.0512 11580.7 3
150.0311 37603 10
152.062 267837.4 76
155.0705 39939.9 11
162.9944 69027.9 19
165.0548 3496387.7 999
166.0779 108190 30
167.0856 414023.8 118
168.0569 8620.3 2
176.062 36401.1 10
177.0699 188768.1 53
178.0778 204528 58
179.0856 91070.2 26
180.0567 65696.2 18
181.0643 32888.8 9
187.0309 204872.2 58
192.0568 23749.8 6
193.0659 54194.5 15
194.0726 131857.5 37
195.0805 565409.8 161
199.031 313316.6 89
200.0386 27157 7
201.0466 117881.9 33
202.0541 9703.5 2
206.0722 31256.1 8
207.0807 69335.8 19
208.0516 27725.6 7
208.0877 33530.1 9
212.0387 159760.1 45
213.047 71476.8 20
215.0259 926240.7 264
220.0515 17321.8 4
221.0602 20136.7 5
222.0678 14043.9 4
223.0754 690190.6 197
226.0175 53813.5 15
227.0259 1052530.7 300
228.0335 207735.4 59
229.0414 248610.7 71
230.0497 75411.4 21
235.0755 220634.5 63
237.0921 21376.7 6
238.0989 470098.7 134
239.0256 56604.9 16
240.034 52323.3 14
241.0417 194827.3 55
242.0493 1793628.8 512
243.0207 1008041.7 288
251.0699 53956.7 15
255.0216 29444.2 8
257.0363 320350.4 91
258.0441 805668.7 230
269.0367 25347.3 7
270.0437 64705.4 18
273.0675 206311.3 58
285.0306 41953.1 11
286.0399 24985.4 7
303.0431 14030.4 4
390.1351 17311.1 4
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