ACCESSION: MSBNK-Eawag-EQ317756
RECORD_TITLE: Tembotrione; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Huntscha S, 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 3177
CH$NAME: Tembotrione
CH$NAME: 2-{2-Chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}-1,3-cyclohexanedione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H16ClF3O6S
CH$EXACT_MASS: 440.03082
CH$SMILES: O=C(c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C)C2C(=O)CCCC2=O
CH$IUPAC: InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3
CH$LINK: CAS
335104-84-2
CH$LINK: PUBCHEM
CID:11556911
CH$LINK: INCHIKEY
IUQAXCIUEPFPSF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9731688
CH$LINK: COMPTOX
DTXSID5047037
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 9.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 439.0241
MS$FOCUSED_ION: PRECURSOR_M/Z 439.0235
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: splash10-017m-3940000000-ee411d586556f93d24ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0239 C4H3- 1 51.024 -1.64
63.9624 O2S- 1 63.9624 -1.39
65.0033 C4HO- 1 65.0033 -0.13
65.0397 C5H5- 1 65.0397 0.71
67.0189 C4H3O- 1 67.0189 -1.32
68.9957 CF3- 1 68.9958 -0.26
78.9859 CH3O2S- 1 78.9859 0.08
79.0002 C2HF2O- 1 79.0001 1.46
83.014 C4H3O2- 1 83.0139 1.29
89.0396 C7H5- 1 89.0397 -0.38
91.0189 C6H3O- 1 91.0189 -0.2
93.0346 C6H5O- 1 93.0346 0.23
115.0553 C9H7- 1 115.0553 -0.29
117.0347 C8H5O- 1 117.0346 1.21
119.0502 C8H7O- 1 119.0502 -0.74
130.0422 C9H6O- 1 130.0424 -1.87
135.0088 C7H3O3- 2 135.0088 0.02
139.0554 C11H7- 1 139.0553 0.26
141.071 C11H9- 1 141.071 0.19
142.0423 C10H6O- 1 142.0424 -0.73
143.0502 C10H7O- 1 143.0502 0.01
145.0295 C9H5O2- 1 145.0295 0.05
153.0709 C12H9- 1 153.071 -0.55
154.0422 C11H6O- 1 154.0424 -1.06
155.0505 C11H7O- 1 155.0502 1.82
156.0581 C11H8O- 1 156.0581 0.11
161.0243 C7H7F2S- 2 161.0242 0.49
167.0503 C12H7O- 1 167.0502 0.49
169.0659 C12H9O- 1 169.0659 0.13
171.0452 C11H7O2- 1 171.0452 0.04
172.0532 C11H8O2- 2 172.053 1.12
180.0582 C13H8O- 1 180.0581 0.59
181.0658 C13H9O- 1 181.0659 -0.38
182.0375 C12H6O2- 2 182.0373 0.67
183.0452 C12H7O2- 2 183.0452 0.2
184.0531 C12H8O2- 2 184.053 0.55
185.0607 C12H9O2- 1 185.0608 -0.4
187.0223 C11H7OS- 2 187.0223 0.11
193.0657 C14H9O- 1 193.0659 -0.77
195.0452 C13H7O2- 2 195.0452 0.34
195.0814 C14H11O- 1 195.0815 -0.86
196.0532 C13H8O2- 3 196.053 1.39
197.0608 C13H9O2- 2 197.0608 0.19
208.0527 C14H8O2- 1 208.053 -1.43
209.0608 C14H9O2- 2 209.0608 0.18
210.0322 C13H6O3- 3 210.0322 -0.06
211.0399 C13H7O3- 2 211.0401 -0.84
211.0763 C14H11O2- 1 211.0765 -0.68
221.0609 C15H9O2- 3 221.0608 0.53
223.0403 C14H7O3- 4 223.0401 1.09
224.048 C14H8O3- 4 224.0479 0.35
225.0559 C14H9O3- 4 225.0557 0.68
226.064 C14H10O3- 4 226.0635 1.93
227.0348 C11H9F2OS- 3 227.0348 0.28
237.0557 C15H9O3- 3 237.0557 -0.29
238.0635 C15H10O3- 3 238.0635 -0.35
239.0351 C14H7O4- 4 239.035 0.49
239.0714 C15H11O3- 4 239.0714 0.13
240.0792 C15H12O3- 4 240.0792 0.2
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
51.0239 205095.8 104
63.9624 930577.5 472
65.0033 228747.6 116
65.0397 97620.6 49
67.0189 75627.1 38
68.9957 1966118.4 999
78.9859 240282.8 122
79.0002 55795.7 28
83.014 88401 44
89.0396 94148.5 47
91.0189 106352.5 54
93.0346 1614261.2 820
115.0553 255672.6 129
117.0347 893344.3 453
119.0502 197541.1 100
130.0422 271363.4 137
135.0088 50096.5 25
139.0554 874154.4 444
141.071 275090.5 139
142.0423 51982.2 26
143.0502 787266.9 400
145.0295 211782.2 107
153.0709 88880.7 45
154.0422 79518.3 40
155.0505 350390.8 178
156.0581 311526.3 158
161.0243 260384.7 132
167.0503 422839.1 214
169.0659 1094800 556
171.0452 233399.5 118
172.0532 132042.5 67
180.0582 84503 42
181.0658 260531.4 132
182.0375 660009.5 335
183.0452 1805985.6 917
184.0531 925485.2 470
185.0607 96721.9 49
187.0223 62835 31
193.0657 60354.5 30
195.0452 738505 375
195.0814 51417.7 26
196.0532 445791.1 226
197.0608 1857065.4 943
208.0527 103318.7 52
209.0608 457631.7 232
210.0322 268079.7 136
211.0399 327080.6 166
211.0763 102515.6 52
221.0609 254422.6 129
223.0403 507039 257
224.048 1054371.1 535
225.0559 1576503.3 801
226.064 486185.5 247
227.0348 73563.8 37
237.0557 1278103.2 649
238.0635 551821.9 280
239.0351 74852.4 38
239.0714 196489.8 99
240.0792 60034.6 30
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