ACCESSION: MSBNK-Eawag-EQ311906
RECORD_TITLE: Vinclozolin; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3119
CH$NAME: Vinclozolin
CH$NAME: 3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-1,3-oxazolidine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H9Cl2NO3
CH$EXACT_MASS: 284.99595
CH$SMILES: O=C2OC(C(=O)N2c1cc(Cl)cc(Cl)c1)(\C=C)C
CH$IUPAC: InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3
CH$LINK: CAS
50471-44-8
CH$LINK: KEGG
C10981
CH$LINK: PUBCHEM
CID:39676
CH$LINK: INCHIKEY
FSCWZHGZWWDELK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
36278
CH$LINK: COMPTOX
DTXSID4022361
AC$INSTRUMENT: Q Exactive 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$CHROMATOGRAPHY: RETENTION_TIME 12.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 205.9771
MS$FOCUSED_ION: PRECURSOR_M/Z 286.0032
MS$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 1.9.6
PK$SPLASH: splash10-00di-0900000000-0c8d2adb79aa0842ecf0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.9995 C2H4Cl+ 1 62.9996 -1.02
64.0029 H2NO3+ 1 64.0029 0.17
67.0542 C5H7+ 1 67.0542 -0.1
75.0229 C6H3+ 1 75.0229 -1.02
79.0541 C6H7+ 1 79.0542 -1.1
80.0495 C5H6N+ 1 80.0495 0.05
81.0698 C6H9+ 1 81.0699 -0.45
91.0542 C7H7+ 1 91.0542 -0.18
95.049 C6H7O+ 1 95.0491 -1.38
96.0443 C5H6NO+ 1 96.0444 -0.63
98.9841 CH4ClO3+ 1 98.9843 -2.2
102.0463 C8H6+ 1 102.0464 -0.8
103.0541 C8H7+ 1 103.0542 -1.62
104.0494 C7H6N+ 1 104.0495 -0.82
105.0699 C8H9+ 1 105.0699 -0.25
108.0443 C6H6NO+ 1 108.0444 -1.02
110.9994 C6H4Cl+ 1 110.9996 -1.66
112.0073 C6H5Cl+ 1 112.0074 -1.06
115.0541 C9H7+ 1 115.0542 -1.36
116.0619 C9H8+ 1 116.0621 -1.31
117.0697 C9H9+ 1 117.0699 -1.08
120.0443 C7H6NO+ 1 120.0444 -0.59
126.0462 C10H6+ 1 126.0464 -1.44
127.0541 C10H7+ 1 127.0542 -1.39
128.0494 C9H6N+ 1 128.0495 -0.75
129.0101 C6H6ClO+ 2 129.0102 -0.92
130.0055 C5H5ClNO+ 2 130.0054 1.02
130.0399 C7H4N3+ 1 130.04 -0.33
130.0651 C9H8N+ 1 130.0651 -0.04
132.9603 C5H3Cl2+ 1 132.9606 -2.42
138.0104 C7H5ClN+ 2 138.0105 -0.97
139.0058 C9HNO+ 1 139.0053 3.49
139.0182 C7H6ClN+ 2 139.0183 -1.14
140.0494 C10H6N+ 1 140.0495 -0.83
141.0572 C10H7N+ 1 141.0573 -1
142.0652 C10H8N+ 1 142.0651 0.31
143.0729 C10H9N+ 1 143.073 -0.35
144.0807 C10H10N+ 1 144.0808 -0.53
145.0647 C10H9O+ 1 145.0648 -0.56
146.06 C9H8NO+ 1 146.06 -0.55
146.9762 C6H5Cl2+ 1 146.9763 -0.83
149.0152 C9H6Cl+ 1 149.0153 -0.57
150.023 C9H7Cl+ 1 150.0231 -0.53
151.0182 C8H6ClN+ 2 151.0183 -0.65
154.0053 C7H5ClNO+ 2 154.0054 -0.44
154.0651 C11H8N+ 1 154.0651 -0.1
155.0602 C10H7N2+ 1 155.0604 -0.87
156.0443 C10H6NO+ 1 156.0444 -0.39
158.9761 C7H5Cl2+ 1 158.9763 -1.27
160.0073 C10H5Cl+ 1 160.0074 -0.93
160.0757 C10H10NO+ 1 160.0757 -0.19
161.0026 C9H4ClN+ 2 161.0027 -0.55
162.0108 C9H5ClN+ 2 162.0105 1.77
162.023 C10H7Cl+ 1 162.0231 -0.8
163.0182 C9H6ClN+ 2 163.0183 -0.48
164.026 C9H7ClN+ 2 164.0262 -0.93
169.0521 C11H7NO+ 1 169.0522 -0.98
170.06 C11H8NO+ 1 170.06 -0.35
170.9762 C8H5Cl2+ 1 170.9763 -0.3
171.9716 C7H4Cl2N+ 2 171.9715 0.4
172.0752 C11H10NO+ 1 172.0757 -2.97
172.9668 C9ClNO+ 1 172.9663 2.93
173.9871 C7H6Cl2N+ 2 173.9872 -0.47
174.9708 C7H5Cl2O+ 1 174.9712 -2.21
176.0261 C10H7ClN+ 1 176.0262 -0.42
177.0338 C10H8ClN+ 1 177.034 -0.95
178.0416 C10H9ClN+ 1 178.0418 -1.09
179.0496 C10H10ClN+ 1 179.0496 -0.44
180.021 C9H7ClNO+ 2 180.0211 -0.43
184.9794 C8H5Cl2N+ 2 184.9794 0.08
184.9916 C9H7Cl2+ 1 184.9919 -2.01
187.0182 C11H6ClN+ 1 187.0183 -0.63
187.9663 C7H4Cl2NO+ 2 187.9664 -0.93
188.0703 C11H10NO2+ 1 188.0706 -1.36
190.0053 C10H5ClNO+ 1 190.0054 -0.41
197.987 C9H6Cl2N+ 2 197.9872 -0.96
199.9663 C8H4Cl2NO+ 2 199.9664 -0.88
204.0212 C11H7ClNO+ 1 204.0211 0.6
205.0286 C11H8ClNO+ 1 205.0289 -1.23
207.0446 C11H10ClNO+ 1 207.0445 0.42
210.9949 C10H7Cl2N+ 1 210.995 -0.46
212.0027 C10H8Cl2N+ 1 212.0028 -0.48
213.9821 C9H6Cl2NO+ 2 213.9821 0.02
217.9772 C8H6Cl2NO2+ 2 217.977 0.87
221.9872 C11H6Cl2N+ 1 221.9872 0
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
62.9995 2356.9 1
64.0029 3001.7 1
67.0542 9704.5 4
75.0229 17238.2 8
79.0541 6385.8 3
80.0495 8585.8 4
81.0698 7025.7 3
91.0542 10554.2 5
95.049 9991.1 4
96.0443 6899.9 3
98.9841 11124.4 5
102.0463 13959.9 6
103.0541 10855.9 5
104.0494 163360.3 78
105.0699 2425.1 1
108.0443 12648.8 6
110.9994 13679 6
112.0073 29037.2 13
115.0541 111683.4 53
116.0619 32032.9 15
117.0697 55022.5 26
120.0443 24327.7 11
126.0462 6185.4 2
127.0541 13522.6 6
128.0494 17995.5 8
129.0101 48988.8 23
130.0055 5639.8 2
130.0399 36934.5 17
130.0651 19374.7 9
132.9603 11564.1 5
138.0104 117290.3 56
139.0058 49397.1 23
139.0182 193704.3 92
140.0494 39779.4 19
141.0572 37424.8 17
142.0652 80440 38
143.0729 252220.8 120
144.0807 472077.3 225
145.0647 83306.9 39
146.06 7795.7 3
146.9762 52744.7 25
149.0152 61353.5 29
150.023 49828.1 23
151.0182 90014.1 42
154.0053 5942.5 2
154.0651 8324.6 3
155.0602 56717.1 27
156.0443 3146.9 1
158.9761 6085.1 2
160.0073 5709.1 2
160.0757 5945.7 2
161.0026 21351.7 10
162.0108 10570.1 5
162.023 35846.9 17
163.0182 8174.5 3
164.026 526309.5 251
169.0521 16519.1 7
170.06 50338.1 24
170.9762 3313.8 1
171.9716 14193.8 6
172.0752 2420.6 1
172.9668 6458.5 3
173.9871 2091464.5 999
174.9708 15047.1 7
176.0261 20499.7 9
177.0338 113610.2 54
178.0416 216346.5 103
179.0496 26740.2 12
180.021 7862.6 3
184.9794 27468.3 13
184.9916 24177 11
187.0182 51482.2 24
187.9663 8554 4
188.0703 16948.9 8
190.0053 3284 1
197.987 78544.1 37
199.9663 74956.8 35
204.0212 23378.9 11
205.0286 3124.9 1
207.0446 6853.1 3
210.9949 5417.8 2
212.0027 44758.8 21
213.9821 20206 9
217.9772 6532.7 3
221.9872 33469.5 15
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