ACCESSION: MSBNK-Eawag_Additional_Specs-ET060204
RECORD_TITLE: FEN_246.1101_16.9; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0a4i-1900000000-39e65a4548d686b0c460
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.57
55.0542 C4H7+ 1 55.0542 -0.85
57.0699 C4H9+ 1 57.0699 0.76
60.0444 C2H6NO+ 1 60.0444 0.83
66.015 CH2F2N+ 1 66.015 0.73
69.0699 C5H9+ 1 69.0699 0.77
70.0652 C4H8N+ 1 70.0651 1.49
77.0386 C6H5+ 1 77.0386 0.82
79.0541 C6H7+ 1 79.0542 -1.22
83.0855 C6H11+ 1 83.0855 0.16
91.0544 C7H7+ 1 91.0542 2.34
94.0652 C6H8N+ 1 94.0651 0.58
95.0491 C6H7O+ 1 95.0491 -0.43
103.0354 C5H5F2+ 1 103.0354 0.16
103.0543 C8H7+ 1 103.0542 0.71
105.045 C6H5N2+ 1 105.0447 2.62
106.0463 C4H6F2N+ 1 106.0463 0.55
109.0447 C7H6F+ 1 109.0448 -0.69
116.0622 C9H8+ 1 116.0621 1.02
117.0702 C9H9+ 1 117.0699 2.42
123.0605 C8H8F+ 1 123.0605 -0.04
127.0354 C7H5F2+ 1 127.0354 0.37
137.0398 C8H6FO+ 1 137.0397 0.37
139.0352 C8H5F2+ 1 139.0354 -1.17
141.0509 C8H7F2+ 1 141.051 -1.16
144.0808 C10H10N+ 1 144.0808 0.24
146.0521 C10H7F+ 1 146.0526 -3.97
147.0606 C10H8F+ 1 147.0605 0.99
149.0638 C9H8FN+ 1 149.0635 1.75
157.0462 C8H7F2O+ 1 157.0459 1.29
159.0417 C8H6F3+ 1 159.0416 0.81
160.1124 C11H14N+ 1 160.1121 1.96
164.0872 C10H11FN+ 1 164.087 1.07
167.0667 C10H9F2+ 1 167.0667 0.28
169.0694 C9H9F2N+ 1 169.0698 -1.93
182.0777 C10H10F2N+ 1 182.0776 0.59
183.0623 C10H9F2O+ 1 183.0616 3.84
183.0863 C10H11F2N+ 2 183.0854 4.71
184.0934 C10H12F2N+ 1 184.0932 0.75
187.0731 C10H10F3+ 1 187.0729 1.01
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
53.0387 1819.9 1
55.0542 2143.3 2
57.0699 1390.8 1
60.0444 197139.4 195
66.015 2273.7 2
69.0699 5060.5 5
70.0652 9378.4 9
77.0386 1223.5 1
79.0541 1167.8 1
83.0855 1159.9 1
91.0544 3961.1 3
94.0652 12860.9 12
95.0491 6854.5 6
103.0354 5051.2 5
103.0543 7497.3 7
105.045 3400 3
106.0463 7804.6 7
109.0447 11950.4 11
116.0622 3762.4 3
117.0702 5482.7 5
123.0605 6486.5 6
127.0354 130409.8 129
137.0398 21476.8 21
139.0352 2105.3 2
141.0509 24058.2 23
144.0808 19875.8 19
146.0521 1073.9 1
147.0606 26314.7 26
149.0638 5789.6 5
157.0462 4521.8 4
159.0417 1008476.2 999
160.1124 4141.8 4
164.0872 29539.3 29
167.0667 159114.7 157
169.0694 1873.2 1
182.0777 1023.5 1
183.0623 9909.4 9
183.0863 1302.7 1
184.0934 321993.6 318
187.0731 1182.1 1
//
