ACCESSION: MSBNK-Eawag-EQ359806
RECORD_TITLE: Dimoxystrobin; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3598
CH$NAME: Dimoxystrobin
CH$NAME: 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H22N2O3
CH$EXACT_MASS: 326.16304
CH$SMILES: CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(=NOC)C(=O)NC
CH$IUPAC: InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)
CH$LINK: CAS
149961-52-4
CH$LINK: PUBCHEM
CID:54455346
CH$LINK: INCHIKEY
WXUZAHCNPWONDH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
28467587
CH$LINK: COMPTOX
DTXSID4058312
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
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 35000
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 12.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 327.1694
MS$FOCUSED_ION: PRECURSOR_M/Z 327.1703
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0ap0-9600000000-3f43581bdaadfdaba966
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.44
58.0287 C2H4NO+ 1 58.0287 -0.35
62.015 C5H2+ 1 62.0151 -1.64
63.0229 C5H3+ 1 63.0229 -0.74
64.0181 C4H2N+ 1 64.0182 -1.49
65.0386 C5H5+ 1 65.0386 -0.41
66.0464 C5H6+ 1 66.0464 -0.78
77.0384 C6H5+ 1 77.0386 -2.29
78.0464 C6H6+ 1 78.0464 0.36
79.0541 C6H7+ 1 79.0542 -1.48
81.0335 C5H5O+ 1 81.0335 -0.39
89.0385 C7H5+ 1 89.0386 -0.75
90.0338 C6H4N+ 1 90.0338 -0.39
90.0464 C7H6+ 1 90.0464 -0.35
91.0542 C7H7+ 1 91.0542 -0.51
93.0697 C7H9+ 1 93.0699 -1.36
95.049 C6H7O+ 1 95.0491 -1.38
103.0541 C8H7+ 1 103.0542 -0.84
104.0494 C7H6N+ 1 104.0495 -1.02
105.0446 C6H5N2+ 1 105.0447 -0.9
105.0699 C8H9+ 1 105.0699 -0.16
107.049 C7H7O+ 1 107.0491 -1.13
115.0414 C8H5N+ 1 115.0417 -2.53
116.0494 C8H6N+ 1 116.0495 -0.48
117.0572 C8H7N+ 1 117.0573 -0.77
118.0651 C8H8N+ 1 118.0651 -0.22
119.0367 C7H5NO+ 1 119.0366 1.13
121.065 C8H9O+ 1 121.0648 1.48
128.0495 C9H6N+ 1 128.0495 -0.2
130.0651 C9H8N+ 1 130.0651 0.11
131.0604 C8H7N2+ 1 131.0604 -0.11
132.0444 C8H6NO+ 1 132.0444 0
133.0524 C8H7NO+ 1 133.0522 1.39
134.06 C8H8NO+ 1 134.06 -0.52
135.0802 C9H11O+ 1 135.0804 -1.49
145.0761 C9H9N2+ 1 145.076 0.17
146.0599 C9H8NO+ 1 146.06 -1.1
148.0756 C9H10NO+ 1 148.0757 -0.68
152.0619 C12H8+ 1 152.0621 -1.19
153.0695 C12H9+ 1 153.0699 -2.46
165.0699 C13H9+ 1 165.0699 0.2
166.0774 C13H10+ 1 166.0777 -2.06
167.0729 C12H9N+ 1 167.073 -0.18
167.0853 C13H11+ 1 167.0855 -1.36
177.0699 C14H9+ 1 177.0699 0.19
178.0777 C14H10+ 1 178.0777 -0.23
179.0853 C14H11+ 1 179.0855 -1.38
180.0807 C13H10N+ 1 180.0808 -0.37
181.0881 C13H11N+ 1 181.0886 -2.65
190.0647 C14H8N+ 1 190.0651 -2.13
191.0853 C15H11+ 1 191.0855 -1.03
192.0802 C14H10N+ 1 192.0808 -2.95
193.0884 C14H11N+ 1 193.0886 -0.83
194.0963 C14H12N+ 1 194.0964 -0.44
195.1037 C14H13N+ 1 195.1043 -2.57
202.0774 C16H10+ 1 202.0777 -1.25
203.0731 C15H9N+ 1 203.073 0.54
204.0808 C15H10N+ 1 204.0808 0.27
206.0596 C14H8NO+ 1 206.06 -2.19
206.0961 C15H12N+ 1 206.0964 -1.48
207.0804 C15H11O+ 1 207.0804 -0.39
208.0755 C14H10NO+ 1 208.0757 -1.06
220.0758 C15H10NO+ 1 220.0757 0.63
222.0911 C15H12NO+ 1 222.0913 -1.17
223.0991 C15H13NO+ 1 223.0992 -0.38
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
53.0386 140197.5 1
58.0287 124163080 999
62.015 385422.2 3
63.0229 4652883 37
64.0181 181227.4 1
65.0386 2665443.8 21
66.0464 513087.8 4
77.0384 527206.1 4
78.0464 331113.2 2
79.0541 975433.4 7
81.0335 153299.5 1
89.0385 97589000 785
90.0338 3326164.2 26
90.0464 3872247.5 31
91.0542 4692504.5 37
93.0697 144598.8 1
95.049 603859.6 4
103.0541 296238.1 2
104.0494 543057.1 4
105.0446 318238.1 2
105.0699 334301.8 2
107.049 632103.8 5
115.0414 518598.5 4
116.0494 122081824 982
117.0572 10932042 87
118.0651 1160743.9 9
119.0367 539947.2 4
121.065 607039.8 4
128.0495 514783 4
130.0651 183371 1
131.0604 181668.4 1
132.0444 775788.1 6
133.0524 140979 1
134.06 5368224.5 43
135.0802 326279.9 2
145.0761 1158089 9
146.0599 347662.2 2
148.0756 404178.1 3
152.0619 171557.2 1
153.0695 274479.8 2
165.0699 1194727.9 9
166.0774 298198.6 2
167.0729 273846.4 2
167.0853 322804.2 2
177.0699 170489.4 1
178.0777 3383929.2 27
179.0853 772336.5 6
180.0807 5856518.5 47
181.0881 179709.1 1
190.0647 158399 1
191.0853 142100.8 1
192.0802 553866.2 4
193.0884 840026.8 6
194.0963 2967732.8 23
195.1037 374563.7 3
202.0774 163648.5 1
203.0731 155116.6 1
204.0808 576043.4 4
206.0596 170457.4 1
206.0961 419734.1 3
207.0804 146007.8 1
208.0755 477398.6 3
220.0758 603939.9 4
222.0911 469407.1 3
223.0991 860350.1 6
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