ACCESSION: MSBNK-Eawag-EQ311904
RECORD_TITLE: Vinclozolin; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-00di-0920000000-f58880325fa14f53c00e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0285 C2H5O2+ 1 61.0284 1.38
62.9996 C2H4Cl+ 1 62.9996 -0.07
64.0029 H2NO3+ 1 64.0029 0.32
67.0542 C5H7+ 1 67.0542 0.05
71.0491 C4H7O+ 1 71.0491 -0.58
81.0335 C5H5O+ 1 81.0335 0.23
81.0699 C6H9+ 1 81.0699 0.04
83.0491 C5H7O+ 1 83.0491 -0.86
98.9841 CH4ClO3+ 1 98.9843 -2
104.0493 C7H6N+ 1 104.0495 -1.5
115.054 C9H7+ 1 115.0542 -2.06
116.0619 C9H8+ 1 116.0621 -1.05
117.0699 C9H9+ 1 117.0699 0.37
130.0649 C9H8N+ 1 130.0651 -1.66
138.0103 C7H5ClN+ 2 138.0105 -1.33
139.0182 C7H6ClN+ 2 139.0183 -0.92
140.0492 C10H6N+ 1 140.0495 -1.68
141.0572 C10H7N+ 1 141.0573 -0.5
142.0651 C10H8N+ 1 142.0651 0.1
143.0729 C10H9N+ 1 143.073 -0.28
144.0807 C10H10N+ 1 144.0808 -0.25
145.0648 C10H9O+ 1 145.0648 -0.15
146.9765 C6H5Cl2+ 1 146.9763 1.55
149.0152 C9H6Cl+ 1 149.0153 -0.1
150.023 C9H7Cl+ 1 150.0231 -0.66
151.0183 C8H6ClN+ 2 151.0183 -0.32
151.0308 C9H8Cl+ 1 151.0309 -0.62
154.0651 C11H8N+ 1 154.0651 -0.1
155.0602 C10H7N2+ 1 155.0604 -0.87
160.0757 C10H10NO+ 1 160.0757 0.25
162.023 C10H7Cl+ 1 162.0231 -0.67
164.026 C9H7ClN+ 2 164.0262 -0.63
165.0339 C9H8ClN+ 2 165.034 -0.6
169.0522 C11H7NO+ 1 169.0522 -0.21
170.06 C11H8NO+ 1 170.06 -0.35
170.9765 C8H5Cl2+ 1 170.9763 1.16
171.0679 C11H9NO+ 1 171.0679 0.09
172.0758 C11H10NO+ 1 172.0757 0.81
173.9872 C7H6Cl2N+ 2 173.9872 -0.12
174.971 C7H5Cl2O+ 1 174.9712 -0.89
176.026 C10H7ClN+ 1 176.0262 -0.81
177.0339 C10H8ClN+ 1 177.034 -0.67
178.0417 C10H9ClN+ 1 178.0418 -0.75
179.0495 C10H10ClN+ 1 179.0496 -0.72
184.9796 C8H5Cl2N+ 2 184.9794 1.16
184.9918 C9H7Cl2+ 1 184.9919 -0.71
185.9872 C8H6Cl2N+ 2 185.9872 0.16
187.0181 C11H6ClN+ 1 187.0183 -1.27
187.9664 C7H4Cl2NO+ 2 187.9664 -0.08
188.0706 C11H10NO2+ 1 188.0706 -0.24
189.0338 C11H8ClN+ 1 189.034 -1
191.0128 C10H6ClNO+ 1 191.0132 -2.11
194.0368 C10H9ClNO+ 1 194.0367 0.27
195.9713 C9H4Cl2N+ 2 195.9715 -1.08
196.992 C10H7Cl2+ 1 196.9919 0.29
197.9871 C9H6Cl2N+ 2 197.9872 -0.56
198.9951 C9H7Cl2N+ 2 198.995 0.67
199.9663 C8H4Cl2NO+ 2 199.9664 -0.78
200.0027 C9H8Cl2N+ 2 200.0028 -0.56
204.0211 C11H7ClNO+ 1 204.0211 0.21
205.0289 C11H8ClNO+ 1 205.0289 -0.11
206.0366 C11H9ClNO+ 1 206.0367 -0.38
207.0446 C11H10ClNO+ 1 207.0445 0.08
212.0028 C10H8Cl2N+ 1 212.0028 -0.24
212.9869 C10H7Cl2O+ 1 212.9868 0.06
213.9819 C9H6Cl2NO+ 2 213.9821 -0.82
214.0184 C10H10Cl2N+ 1 214.0185 -0.38
217.977 C8H6Cl2NO2+ 2 217.977 -0.09
221.9871 C11H6Cl2N+ 1 221.9872 -0.18
223.0394 C11H10ClNO2+ 1 223.0395 -0.26
224.0028 C11H8Cl2N+ 1 224.0028 -0.05
225.9822 C10H6Cl2NO+ 1 225.9821 0.59
226.9896 C10H7Cl2NO+ 1 226.9899 -1.32
233.024 C12H8ClNO2+ 1 233.0238 0.74
239.9977 C11H8Cl2NO+ 1 239.9977 -0.07
251.0336 C12H10ClNO3+ 1 251.0344 -2.96
267.9926 C12H8Cl2NO2+ 1 267.9927 -0.22
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
61.0285 5165.6 2
62.9996 8253.1 3
64.0029 2876.2 1
67.0542 5819 2
71.0491 3333.5 1
81.0335 7248.6 3
81.0699 7067.4 3
83.0491 2587.2 1
98.9841 8556.7 3
104.0493 6751.9 3
115.054 16735.1 7
116.0619 8372.1 3
117.0699 4940.3 2
130.0649 7289.7 3
138.0103 6272 2
139.0182 5485.2 2
140.0492 11120.7 4
141.0572 13953.4 6
142.0651 30259.3 13
143.0729 111884.3 50
144.0807 446845.9 200
145.0648 6699.8 3
146.9765 2493.7 1
149.0152 23708.1 10
150.023 10748.9 4
151.0183 50933.9 22
151.0308 10004.9 4
154.0651 7521.5 3
155.0602 3305.6 1
160.0757 2789.6 1
162.023 23101.1 10
164.026 469119.3 210
165.0339 17967.9 8
169.0522 23902.9 10
170.06 49119.5 22
170.9765 5506.8 2
171.0679 2405.6 1
172.0758 5420.8 2
173.9872 2228201.2 999
174.971 17072 7
176.026 45925 20
177.0339 136881 61
178.0417 336434.1 150
179.0495 404526 181
184.9796 22759.8 10
184.9918 63631.3 28
185.9872 23101.5 10
187.0181 15329.8 6
187.9664 12257.9 5
188.0706 167390.6 75
189.0338 6042.1 2
191.0128 3109 1
194.0368 23127.8 10
195.9713 13769.9 6
196.992 11262.5 5
197.9871 79328.9 35
198.9951 13585.7 6
199.9663 78525 35
200.0027 9175.9 4
204.0211 57483.3 25
205.0289 44521.2 19
206.0366 18244.3 8
207.0446 55421.9 24
212.0028 324692.1 145
212.9869 3207.3 1
213.9819 15974.6 7
214.0184 65345.9 29
217.977 488813.9 219
221.9871 118956.6 53
223.0394 76451.4 34
224.0028 36401.1 16
225.9822 5533.1 2
226.9896 3375.8 1
233.024 5928.4 2
239.9977 58214.8 26
251.0336 2869.4 1
267.9926 6954.4 3
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