ACCESSION: MSBNK-Eawag-EQ311902
RECORD_TITLE: Vinclozolin; LC-ESI-QFT; MS2; CE: 30; 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 30 (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$SPLASH: splash10-02ti-0190000000-dedf89abc1f9e7e2cac8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0284 C2H5O2+ 1 61.0284 0.23
62.9996 C2H4Cl+ 1 62.9996 0.57
64.003 H2NO3+ 1 64.0029 1.73
71.0492 C4H7O+ 1 71.0491 0.55
81.0335 C5H5O+ 1 81.0335 -0.39
81.0699 C6H9+ 1 81.0699 0.41
98.9842 CH4ClO3+ 1 98.9843 -1.6
99.0441 C5H7O2+ 1 99.0441 0.04
143.0728 C10H9N+ 1 143.073 -0.91
144.0807 C10H10N+ 1 144.0808 -0.53
149.015 C9H6Cl+ 1 149.0153 -1.44
151.0183 C8H6ClN+ 2 151.0183 -0.45
160.9766 C3H7Cl2O3+ 1 160.9767 -0.6
162.023 C10H7Cl+ 1 162.0231 -0.8
164.026 C9H7ClN+ 2 164.0262 -0.81
165.0339 C9H8ClN+ 2 165.034 -0.6
171.068 C11H9NO+ 1 171.0679 0.73
173.9871 C7H6Cl2N+ 2 173.9872 -0.35
176.0261 C10H7ClN+ 1 176.0262 -0.25
177.0339 C10H8ClN+ 1 177.034 -0.27
178.0417 C10H9ClN+ 1 178.0418 -0.36
179.0496 C10H10ClN+ 1 179.0496 -0.27
184.9793 C8H5Cl2N+ 2 184.9794 -0.14
185.9873 C8H6Cl2N+ 2 185.9872 0.91
188.0705 C11H10NO2+ 1 188.0706 -0.29
191.013 C10H6ClNO+ 1 191.0132 -1.22
196.9921 C10H7Cl2+ 1 196.9919 0.9
197.9872 C9H6Cl2N+ 2 197.9872 0.15
198.9949 C9H7Cl2N+ 2 198.995 -0.78
199.9663 C8H4Cl2NO+ 2 199.9664 -0.68
200.0027 C9H8Cl2N+ 2 200.0028 -0.61
204.0212 C11H7ClNO+ 1 204.0211 0.5
205.0288 C11H8ClNO+ 1 205.0289 -0.5
206.0368 C11H9ClNO+ 1 206.0367 0.25
207.0445 C11H10ClNO+ 1 207.0445 -0.01
208.016 C10H7ClNO2+ 1 208.016 0.28
212.0028 C10H8Cl2N+ 1 212.0028 0.04
214.0185 C10H10Cl2N+ 1 214.0185 -0.05
216.0652 C12H10NO3+ 1 216.0655 -1.53
217.977 C8H6Cl2NO2+ 2 217.977 0
221.9873 C11H6Cl2N+ 1 221.9872 0.49
222.0316 C11H9ClNO2+ 1 222.0316 -0.15
223.0394 C11H10ClNO2+ 1 223.0395 -0.39
224.0026 C11H8Cl2N+ 1 224.0028 -0.85
224.9868 C11H7Cl2O+ 1 224.9868 -0.12
225.982 C10H6Cl2NO+ 1 225.9821 -0.29
226.9901 C10H7Cl2NO+ 1 226.9899 0.92
229.9771 C9H6Cl2NO2+ 2 229.977 0.56
231.9565 C8H4Cl2NO3+ 1 231.9563 0.97
232.0168 C12H7ClNO2+ 1 232.016 3.35
233.0233 C12H8ClNO2+ 1 233.0238 -2.09
239.9977 C11H8Cl2NO+ 1 239.9977 -0.36
242.0133 C11H10Cl2NO+ 1 242.0134 -0.52
243.9928 C10H8Cl2NO2+ 1 243.9927 0.7
250.0266 C12H9ClNO3+ 1 250.0265 0.09
251.0342 C12H10ClNO3+ 1 251.0344 -0.49
258.0084 C11H10Cl2NO2+ 1 258.0083 0.15
267.9927 C12H8Cl2NO2+ 1 267.9927 -0.04
286.0031 C12H10Cl2NO3+ 1 286.0032 -0.37
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
61.0284 13137.4 7
62.9996 2661.7 1
64.003 1890.8 1
71.0492 2999.1 1
81.0335 22653.2 13
81.0699 1742.7 1
98.9842 5358.8 3
99.0441 2484.8 1
143.0728 20282.8 12
144.0807 23868.2 14
149.015 2010.1 1
151.0183 9034.3 5
160.9766 6215.2 3
162.023 2056.9 1
164.026 167706.6 99
165.0339 7987.3 4
171.068 3058.3 1
173.9871 204415.8 121
176.0261 8984.6 5
177.0339 16396.2 9
178.0417 184900.6 109
179.0496 390796.4 231
184.9793 3271.5 1
185.9873 20773.2 12
188.0705 35672.4 21
191.013 3322.1 1
196.9921 17626.1 10
197.9872 19449.6 11
198.9949 10480 6
199.9663 15343.5 9
200.0027 7594.9 4
204.0212 165391.6 98
205.0288 28570.6 16
206.0368 45168.9 26
207.0445 73581.8 43
208.016 14353.6 8
212.0028 488111.4 289
214.0185 768077 455
216.0652 2974.9 1
217.977 1683237 999
221.9873 21482.3 12
222.0316 58151.4 34
223.0394 443696.9 263
224.0026 66339.6 39
224.9868 7781.5 4
225.982 20817.9 12
226.9901 1759.9 1
229.9771 3110.3 1
231.9565 7780.8 4
232.0168 1707.8 1
233.0233 10580 6
239.9977 406652.1 241
242.0133 214995.9 127
243.9928 54116.1 32
250.0266 43609.2 25
251.0342 54048.5 32
258.0084 120695.4 71
267.9927 120195.4 71
286.0031 930755.4 552
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