ACCESSION: MSBNK-Eawag-EQ311903
RECORD_TITLE: Vinclozolin; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-02or-0970000000-b84a63e51728a1f83e0e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0388 C4H5+ 1 53.0386 4.21
61.0284 C2H5O2+ 1 61.0284 0.56
62.9997 C2H4Cl+ 1 62.9996 0.73
64.003 H2NO3+ 1 64.0029 0.79
67.0542 C5H7+ 1 67.0542 0.35
71.0491 C4H7O+ 1 71.0491 -0.58
81.0335 C5H5O+ 1 81.0335 -0.39
81.0699 C6H9+ 1 81.0699 -0.08
83.0491 C5H7O+ 1 83.0491 -0.02
93.0698 C7H9+ 1 93.0699 -1.04
97.0647 C6H9O+ 1 97.0648 -0.94
98.9841 CH4ClO3+ 1 98.9843 -2.71
99.044 C5H7O2+ 1 99.0441 -0.67
104.0492 C7H6N+ 1 104.0495 -2.55
105.0698 C8H9+ 1 105.0699 -0.35
115.0538 C9H7+ 1 115.0542 -3.45
139.0183 C7H6ClN+ 2 139.0183 -0.49
140.0494 C10H6N+ 1 140.0495 -0.47
141.0571 C10H7N+ 1 141.0573 -1.78
142.0652 C10H8N+ 1 142.0651 0.59
143.0729 C10H9N+ 1 143.073 -0.35
144.0807 C10H10N+ 1 144.0808 -0.53
149.0152 C9H6Cl+ 1 149.0153 -0.36
150.0228 C9H7Cl+ 1 150.0231 -1.6
151.0183 C8H6ClN+ 2 151.0183 -0.12
151.0312 C9H8Cl+ 1 151.0309 2.02
158.9759 C7H5Cl2+ 1 158.9763 -2.21
160.0755 C10H10NO+ 1 160.0757 -1
162.023 C10H7Cl+ 1 162.0231 -0.55
164.026 C9H7ClN+ 2 164.0262 -0.81
165.0338 C9H8ClN+ 2 165.034 -1.14
169.0523 C11H7NO+ 1 169.0522 0.56
170.06 C11H8NO+ 1 170.06 -0.06
171.0677 C11H9NO+ 1 171.0679 -1.08
171.9716 C7H4Cl2N+ 2 171.9715 0.34
172.0757 C11H10NO+ 1 172.0757 0.17
173.9871 C7H6Cl2N+ 2 173.9872 -0.29
174.971 C7H5Cl2O+ 1 174.9712 -0.84
176.026 C10H7ClN+ 1 176.0262 -0.98
177.0339 C10H8ClN+ 1 177.034 -0.67
178.0417 C10H9ClN+ 1 178.0418 -0.86
179.0495 C10H10ClN+ 1 179.0496 -0.72
184.9796 C8H5Cl2N+ 2 184.9794 1.32
184.9918 C9H7Cl2+ 1 184.9919 -0.71
185.9872 C8H6Cl2N+ 2 185.9872 0.16
187.0185 C11H6ClN+ 1 187.0183 1.13
188.0705 C11H10NO2+ 1 188.0706 -0.45
189.0336 C11H8ClN+ 1 189.034 -1.84
190.0048 C10H5ClNO+ 1 190.0054 -3.04
191.0132 C10H6ClNO+ 1 191.0132 -0.17
194.0366 C10H9ClNO+ 1 194.0367 -0.61
195.9715 C9H4Cl2N+ 2 195.9715 -0.41
196.9919 C10H7Cl2+ 1 196.9919 -0.37
197.9871 C9H6Cl2N+ 2 197.9872 -0.61
198.9948 C9H7Cl2N+ 2 198.995 -1.19
199.9662 C8H4Cl2NO+ 2 199.9664 -1.18
200.0029 C9H8Cl2N+ 2 200.0028 0.44
204.0211 C11H7ClNO+ 1 204.0211 0.3
205.0288 C11H8ClNO+ 1 205.0289 -0.36
206.0366 C11H9ClNO+ 1 206.0367 -0.38
207.0445 C11H10ClNO+ 1 207.0445 -0.11
208.016 C10H7ClNO2+ 1 208.016 -0.11
209.024 C10H8ClNO2+ 1 209.0238 0.87
212.0028 C10H8Cl2N+ 1 212.0028 -0.29
212.9867 C10H7Cl2O+ 1 212.9868 -0.78
214.0184 C10H10Cl2N+ 1 214.0185 -0.47
215.9617 C8H4Cl2NO2+ 2 215.9614 1.48
216.0656 C12H10NO3+ 1 216.0655 0.14
217.977 C8H6Cl2NO2+ 2 217.977 -0.23
221.9871 C11H6Cl2N+ 1 221.9872 -0.5
222.0316 C11H9ClNO2+ 1 222.0316 -0.28
223.0393 C11H10ClNO2+ 1 223.0395 -0.66
224.0026 C11H8Cl2N+ 1 224.0028 -0.85
225.9824 C10H6Cl2NO+ 1 225.9821 1.17
226.9899 C10H7Cl2NO+ 1 226.9899 -0.22
229.9777 C9H6Cl2NO2+ 1 229.977 3.22
231.9563 C8H4Cl2NO3+ 1 231.9563 0.2
232.0169 C12H7ClNO2+ 1 232.016 3.74
233.023 C12H8ClNO2+ 1 233.0238 -3.42
239.9976 C11H8Cl2NO+ 1 239.9977 -0.73
242.013 C11H10Cl2NO+ 1 242.0134 -1.64
243.9928 C10H8Cl2NO2+ 1 243.9927 0.45
251.0346 C12H10ClNO3+ 1 251.0344 1.07
258.0084 C11H10Cl2NO2+ 1 258.0083 0.15
267.9927 C12H8Cl2NO2+ 1 267.9927 0.19
286.0032 C12H10Cl2NO3+ 1 286.0032 -0.23
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
53.0388 1870.2 1
61.0284 8501.8 6
62.9997 9045.6 6
64.003 2867.2 2
67.0542 1567.4 1
71.0491 3401.1 2
81.0335 13614.6 9
81.0699 2493.9 1
83.0491 2331.2 1
93.0698 5389.3 3
97.0647 2655.6 1
98.9841 15053 11
99.044 2371.5 1
104.0492 1707.1 1
105.0698 1579.3 1
115.0538 10806.7 7
139.0183 2523.9 1
140.0494 1820.9 1
141.0571 3015.4 2
142.0652 11936.9 8
143.0729 76168.3 55
144.0807 247460.1 181
149.0152 7106 5
150.0228 1503.7 1
151.0183 35652.6 26
151.0312 10378.9 7
158.9759 2131.3 1
160.0755 1979.9 1
162.023 16738.5 12
164.026 375961.5 275
165.0338 20487.1 14
169.0523 15906.2 11
170.06 22206.5 16
171.0677 2115.8 1
171.9716 3013.6 2
172.0757 2946 2
173.9871 1364584.5 999
174.971 9443.5 6
176.026 32581.3 23
177.0339 75397 55
178.0417 339847.1 248
179.0495 577245.5 422
184.9796 13028.9 9
184.9918 35553 26
185.9872 29150.7 21
187.0185 2752.8 2
188.0705 179772.1 131
189.0336 3200.8 2
190.0048 1541.7 1
191.0132 7547.3 5
194.0366 17004.1 12
195.9715 6193.9 4
196.9919 19626.4 14
197.9871 65702 48
198.9948 19006.9 13
199.9662 50255.9 36
200.0029 12502 9
204.0211 106004.8 77
205.0288 64431.9 47
206.0366 23041.4 16
207.0445 70796 51
208.016 3870.1 2
209.024 2663.9 1
212.0028 502746.5 368
212.9867 5447.1 3
214.0184 200334.1 146
215.9617 2401.6 1
216.0656 1824.2 1
217.977 1218633.1 892
221.9871 98276.1 71
222.0316 16649.9 12
223.0393 226791 166
224.0026 55822.2 40
225.9824 10038.2 7
226.9899 5071.1 3
229.9777 3758.4 2
231.9563 3304.4 2
232.0169 1767.1 1
233.023 9905.6 7
239.9976 151291.3 110
242.013 34695.2 25
243.9928 10454.9 7
251.0346 17532.4 12
258.0084 7925.9 5
267.9927 25905.4 18
286.0032 24876.3 18
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