ACCESSION: MSBNK-Eawag-EA294410
RECORD_TITLE: Dimethomorph; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-0uxr-0739000000-ce7902dd59194c446cc4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0288 C3H4NO+ 1 70.0287 0.57
86.0601 C4H8NO+ 1 86.06 0.81
114.055 C5H8NO2+ 1 114.055 0.04
125.0152 C7H6Cl+ 1 125.0153 -0.27
138.9946 C7H4ClO+ 1 138.9945 0.3
162.9947 C9H4ClO+ 1 162.9945 0.8
165.0547 C9H9O3+ 2 165.0546 0.42
195.08 C14H11O+ 2 195.0804 -2.21
208.0526 C11H11ClNO+ 2 208.0524 1.11
210.1037 C15H14O+ 2 210.1039 -0.84
215.0259 C13H8ClO+ 1 215.0258 0.28
223.0757 C12H14ClNO+ 2 223.0758 -0.78
227.0259 C14H8ClO+ 1 227.0258 0.18
229.0408 C14H10ClO+ 1 229.0415 -2.88
230.0497 C14H11ClO+ 1 230.0493 1.81
235.0765 C13H14ClNO+ 2 235.0758 2.75
238.0989 C16H14O2+ 2 238.0988 0.25
242.0493 C15H11ClO+ 1 242.0493 -0.02
243.0208 C14H8ClO2+ 1 243.0207 0.36
243.0568 C15H12ClO+ 1 243.0571 -1.23
256.0278 C15H9ClO2+ 1 256.0286 -2.88
257.0363 C15H10ClO2+ 1 257.0364 -0.29
258.0442 C15H11ClO2+ 1 258.0442 -0.03
261.068 C15H14ClO2+ 1 261.0677 1.36
266.0938 C17H14O3+ 2 266.0937 0.17
269.0358 C16H10ClO2+ 1 269.0364 -2.06
270.0441 C16H11ClO2+ 1 270.0442 -0.44
271.0514 C16H12ClO2+ 1 271.052 -2.23
273.0677 C16H14ClO2+ 1 273.0677 0.02
285.032 C16H10ClO3+ 1 285.0313 2.5
286.0391 C16H11ClO3+ 1 286.0391 -0.19
287.0467 C16H12ClO3+ 1 287.0469 -0.87
301.0625 C17H14ClO3+ 1 301.0626 -0.36
388.132 C21H23ClNO4+ 1 388.131 2.47
390.1352 C20H23ClN2O4+ 1 390.1341 2.93
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
70.0288 322056.5 36
86.0601 11241.7 1
114.055 632003.3 71
125.0152 100626.5 11
138.9946 1196818.7 135
162.9947 16560 1
165.0547 5172652.8 584
195.08 14104.4 1
208.0526 12272.5 1
210.1037 9204.6 1
215.0259 9284.8 1
223.0757 23217.9 2
227.0259 10000.6 1
229.0408 12163.1 1
230.0497 12551.5 1
235.0765 10764.4 1
238.0989 136640 15
242.0493 170867.6 19
243.0208 31670.5 3
243.0568 21412.1 2
256.0278 18233.6 2
257.0363 42602.2 4
258.0442 379821 42
261.068 39645.6 4
266.0938 125766.2 14
269.0358 14259.1 1
270.0441 146007.2 16
271.0514 15984.6 1
273.0677 1886475.1 213
285.032 10090.1 1
286.0391 143537.6 16
287.0467 10302 1
301.0625 8836708.4 999
388.132 72724.4 8
390.1352 11295.7 1
//
