ACCESSION: MSBNK-Eawag_Additional_Specs-ET060202
RECORD_TITLE: FEN_246.1101_16.9; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2016.03.17 (Created 2015.09.25, modified 2016.02.03)
AUTHORS: R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Gulde, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
COMMENT: CONFIDENCE Tentative identification: substance class known (Level 3)
COMMENT: INTERNAL_ID 602
CH$NAME: FEN_246.1101_16.9
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C12H14F3NO
CH$EXACT_MASS: 245.1027
CH$SMILES: N/A
CH$IUPAC: N/A
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 5/95 at 15 min, 5/95 at 20 min, 95/5 at 20.1 min, 95/5 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 65.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 246.11
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.7
PK$SPLASH: splash10-00di-0390000000-08b9a3d1ce83aac638ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0444 C2H6NO+ 1 60.0444 0.66
83.0856 C6H11+ 1 83.0855 0.64
97.0649 C6H9O+ 1 97.0648 0.91
115.0754 C6H11O2+ 2 115.0754 0.56
135.0443 C8H7O2+ 2 135.0441 2.03
137.0397 C8H6FO+ 1 137.0397 -0.29
141.0006 C9FN+ 1 141.0009 -2.61
141.051 C8H7F2+ 1 141.051 -0.31
145.0649 C10H9O+ 1 145.0648 0.82
157.0456 C8H7F2O+ 2 157.0459 -2.47
158.0271 C9H3FN2+ 1 158.0275 -2.71
159.0417 C8H6F3+ 1 159.0416 0.5
160.1122 C11H14N+ 1 160.1121 0.59
163.0553 C10H8FO+ 1 163.0554 -0.43
164.0872 C10H11FN+ 1 164.087 1.44
165.0713 C10H10FO+ 1 165.071 1.94
167.0667 C10H9F2+ 1 167.0667 0.28
183.0619 C10H9F2O+ 1 183.0616 1.43
184.0933 C10H12F2N+ 1 184.0932 0.64
187.073 C10H10F3+ 1 187.0729 0.26
204.1012 C12H14NO2+ 1 204.1019 -3.36
206.0979 C12H13FNO+ 1 206.0976 1.75
224.1076 C12H15FNO2+ 1 224.1081 -2.56
226.1041 C12H14F2NO+ 1 226.1038 1.38
246.11 C12H15F3NO+ 1 246.11 -0.18
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
60.0444 136209 83
83.0856 1792.5 1
97.0649 2016 1
115.0754 6999.4 4
135.0443 7156.4 4
137.0397 14153 8
141.0006 6634.5 4
141.051 5955.7 3
145.0649 6265.7 3
157.0456 2076.3 1
158.0271 6914.1 4
159.0417 244284.7 149
160.1122 11887.6 7
163.0553 11084.8 6
164.0872 24880.6 15
165.0713 10736.6 6
167.0667 28861.6 17
183.0619 25018.5 15
184.0933 295172 181
187.073 82821.3 50
204.1012 93056.3 57
206.0979 3719.2 2
222.1126 1627584.25 999
224.1076 19801.2 12
226.1041 22430 13
236.1284 49934.10938 30
246.11 37308.9 22
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