ACCESSION: MSBNK-Eawag-EQ311901
RECORD_TITLE: Vinclozolin; LC-ESI-QFT; MS2; CE: 15; 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 15 (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$SPLASH: splash10-000i-0090000000-4f8a2582999e34a0e27a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0285 C2H5O2+ 1 61.0284 1.22
81.0335 C5H5O+ 1 81.0335 0.11
164.0259 C9H7ClN+ 2 164.0262 -1.48
178.0418 C10H9ClN+ 1 178.0418 -0.08
179.0496 C10H10ClN+ 1 179.0496 -0.38
196.9921 C10H7Cl2+ 1 196.9919 1.06
197.9871 C9H6Cl2N+ 2 197.9872 -0.56
199.9662 C8H4Cl2NO+ 2 199.9664 -1.18
204.0212 C11H7ClNO+ 1 204.0211 0.75
206.0366 C11H9ClNO+ 1 206.0367 -0.67
207.0446 C11H10ClNO+ 1 207.0445 0.23
208.0162 C10H7ClNO2+ 1 208.016 0.95
212.0028 C10H8Cl2N+ 1 212.0028 -0.24
214.0184 C10H10Cl2N+ 1 214.0185 -0.38
217.9769 C8H6Cl2NO2+ 2 217.977 -0.41
222.0316 C11H9ClNO2+ 1 222.0316 -0.19
223.0393 C11H10ClNO2+ 1 223.0395 -0.57
224.0026 C11H8Cl2N+ 1 224.0028 -1.03
225.9823 C10H6Cl2NO+ 1 225.9821 0.9
229.977 C9H6Cl2NO2+ 2 229.977 -0.09
239.9976 C11H8Cl2NO+ 1 239.9977 -0.52
242.0132 C11H10Cl2NO+ 1 242.0134 -0.81
243.9925 C10H8Cl2NO2+ 1 243.9927 -0.78
250.0266 C12H9ClNO3+ 1 250.0265 0.29
251.0346 C12H10ClNO3+ 1 251.0344 1.11
258.0083 C11H10Cl2NO2+ 1 258.0083 -0.2
267.9925 C12H8Cl2NO2+ 1 267.9927 -0.52
286.003 C12H10Cl2NO3+ 1 286.0032 -0.89
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
61.0285 4906.5 1
81.0335 5243.5 1
164.0259 31078.6 7
178.0418 36969.6 9
179.0496 60843.7 15
196.9921 7820.3 1
197.9871 4954.5 1
199.9662 4927.2 1
204.0212 45456.5 11
206.0366 17079.4 4
207.0446 29032.5 7
208.0162 6283.1 1
212.0028 100343.4 25
214.0184 974855 243
217.9769 460228.6 114
222.0316 26937.5 6
223.0393 104786.4 26
224.0026 52519.1 13
225.9823 5612.6 1
229.977 4896.4 1
239.9976 249332.5 62
242.0132 215610.2 53
243.9925 15831 3
250.0266 39707.1 9
251.0346 17845.3 4
258.0083 166775 41
267.9925 261430 65
286.003 4000607.1 999
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