ACCESSION: MSBNK-Eawag-EA294405
RECORD_TITLE: Dimethomorph; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-014i-0970000000-f454944b653cac76066e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0288 C3H4NO+ 1 70.0287 1
77.0384 C6H5+ 1 77.0386 -2.16
79.0542 C6H7+ 1 79.0542 0.04
88.0755 C4H10NO+ 1 88.0757 -1.71
107.0498 C4H10ClN+ 1 107.0496 1.42
109.0647 C7H9O+ 1 109.0648 -0.75
110.9993 C6H4Cl+ 1 110.9996 -2.56
114.0551 C5H8NO2+ 1 114.055 0.92
118.0418 C5H9ClN+ 2 118.0418 0.23
122.0362 C7H6O2+ 2 122.0362 -0.09
125.0153 C7H6Cl+ 1 125.0153 0.53
126.031 C6H6O3+ 2 126.0311 -0.84
131.0498 C9H7O+ 2 131.0491 4.95
133.0657 C6H12ClN+ 1 133.0653 3.17
137.015 C8H6Cl+ 1 137.0153 -2.15
137.0597 C8H9O2+ 2 137.0597 0.03
138.9947 C7H4ClO+ 1 138.9945 1.02
146.0361 C9H6O2+ 2 146.0362 -1.1
148.052 C9H8O2+ 2 148.0519 0.94
149.0154 C9H6Cl+ 1 149.0153 1.18
151.0381 C6H5N3O2+ 1 151.0376 3.26
152.0617 C12H8+ 1 152.0621 -2.05
155.0705 C8H11O3+ 2 155.0703 1.8
162.9944 C9H4ClO+ 1 162.9945 -0.79
165.0548 C9H9O3+ 2 165.0546 1.15
167.0853 C13H11+ 1 167.0855 -1.18
177.0697 C14H9+ 1 177.0699 -0.72
178.0775 C14H10+ 1 178.0777 -0.96
179.0859 C14H11+ 1 179.0855 2.08
187.0302 C12H8Cl+ 1 187.0309 -3.55
193.0646 C11H12ClN+ 2 193.0653 -3.36
194.0724 C14H10O+ 2 194.0726 -1.11
195.0805 C14H11O+ 2 195.0804 0.3
199.0308 C13H8Cl+ 1 199.0309 -0.78
201.0471 C13H10Cl+ 1 201.0466 2.71
207.0808 C12H14ClN+ 2 207.0809 -0.77
208.0521 C11H11ClNO+ 2 208.0524 -1.14
208.0888 C15H12O+ 2 208.0883 2.76
212.038 C14H9Cl+ 1 212.0387 -3.44
213.0471 C14H10Cl+ 1 213.0466 2.51
215.0259 C13H8ClO+ 1 215.0258 0.47
222.0665 C15H10O2+ 1 222.0675 -4.78
223.0756 C15H11O2+ 2 223.0754 1
226.0184 C14H7ClO+ 1 226.018 1.75
227.0259 C14H8ClO+ 1 227.0258 0.36
228.0335 C14H9ClO+ 1 228.0336 -0.41
229.0416 C14H10ClO+ 1 229.0415 0.75
230.049 C14H11ClO+ 1 230.0493 -1.15
235.0753 C16H11O2+ 2 235.0754 -0.15
238.0989 C16H14O2+ 2 238.0988 0.42
239.0257 C15H8ClO+ 1 239.0258 -0.67
240.0337 C15H9ClO+ 1 240.0336 0.44
241.0419 C15H10ClO+ 1 241.0415 1.7
242.0494 C15H11ClO+ 1 242.0493 0.52
243.0209 C14H8ClO2+ 1 243.0207 0.6
243.0574 C15H12ClO+ 1 243.0571 1.24
251.0703 C16H11O3+ 2 251.0703 0.2
256.0282 C15H9ClO2+ 1 256.0286 -1.48
257.0365 C15H10ClO2+ 1 257.0364 0.65
258.0443 C15H11ClO2+ 1 258.0442 0.47
266.0939 C17H14O3+ 2 266.0937 0.62
269.0364 C16H10ClO2+ 1 269.0364 0.17
270.0444 C16H11ClO2+ 1 270.0442 0.82
271.0154 C15H8ClO3+ 1 271.0156 -0.88
273.0678 C16H14ClO2+ 1 273.0677 0.39
285.0313 C16H10ClO3+ 1 285.0313 0.11
286.0391 C16H11ClO3+ 1 286.0391 -0.01
301.0628 C17H14ClO3+ 1 301.0626 0.57
303.043 C16H12ClO4+ 2 303.0419 3.92
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
70.0288 586460.2 74
77.0384 24095.7 3
79.0542 36494.8 4
88.0755 17616.5 2
107.0498 9020.4 1
109.0647 37061.6 4
110.9993 21705.5 2
114.0551 343171.9 43
118.0418 8234.7 1
122.0362 81123.8 10
125.0153 714550.1 90
126.031 12326.9 1
131.0498 11043.4 1
133.0657 11517 1
137.015 40824.3 5
137.0597 205678.1 26
138.9947 2257277.3 287
146.0361 10421.6 1
148.052 16881.7 2
149.0154 11755 1
151.0381 12929.4 1
152.0617 19795.8 2
155.0705 18146.7 2
162.9944 57061.4 7
165.0548 7847970.3 999
167.0853 90846.6 11
177.0697 28698.4 3
178.0775 61468.9 7
179.0859 38394.7 4
187.0302 21367.1 2
193.0646 16291 2
194.0724 25955.6 3
195.0805 280406.5 35
199.0308 53598 6
201.0471 31274.3 3
207.0808 26650.9 3
208.0521 14290.1 1
208.0888 20655.6 2
212.038 38761.7 4
213.0471 41511.6 5
215.0259 340225 43
222.0665 13476.5 1
223.0756 455156.5 57
226.0184 24549.4 3
227.0259 175197.3 22
228.0335 89528 11
229.0416 166443 21
230.049 89835.7 11
235.0753 146379.4 18
238.0989 861800.3 109
239.0257 22209.3 2
240.0337 59547.5 7
241.0419 86588.7 11
242.0494 1795023.8 228
243.0209 599550.2 76
243.0574 91798.5 11
251.0703 73669.5 9
256.0282 66635.3 8
257.0365 333117.5 42
258.0443 1781788.3 226
266.0939 157119.6 20
269.0364 46330.7 5
270.0444 281970.1 35
271.0154 24620.6 3
273.0678 1812526.7 230
285.0313 34221.7 4
286.0391 187092.3 23
301.0628 1125700.8 143
303.043 9565.1 1
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