ACCESSION: MSBNK-Eawag_Additional_Specs-ET060203
RECORD_TITLE: FEN_246.1101_16.9; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0a59-1910000000-315a68750786f7072fca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 0.24
57.0699 C4H9+ 1 57.0699 0.41
60.0444 C2H6NO+ 1 60.0444 0.83
69.07 C5H9+ 1 69.0699 2.36
70.0651 C4H8N+ 1 70.0651 0.2
77.0386 C6H5+ 1 77.0386 0.43
81.07 C6H9+ 1 81.0699 1.15
83.0492 C5H7O+ 1 83.0491 0.83
83.0855 C6H11+ 1 83.0855 0.04
91.0546 C7H7+ 1 91.0542 4.32
94.0653 C6H8N+ 1 94.0651 2.07
95.0491 C6H7O+ 1 95.0491 -0.22
97.0646 C6H9O+ 1 97.0648 -1.97
103.0354 C5H5F2+ 1 103.0354 0.55
105.0451 C6H5N2+ 1 105.0447 3.95
106.0465 C4H6F2N+ 1 106.0463 1.96
115.0756 C6H11O2+ 2 115.0754 1.69
117.0702 C9H9+ 1 117.0699 2.51
127.0354 C7H5F2+ 1 127.0354 -0.18
135.0444 C8H7O2+ 2 135.0441 2.7
137.0398 C8H6FO+ 1 137.0397 0.37
141.0005 C9FN+ 1 141.0009 -2.97
141.0511 C8H7F2+ 1 141.051 0.47
144.0808 C10H10N+ 1 144.0808 0.45
145.0648 C10H9O+ 1 145.0648 -0.15
147.061 C10H8F+ 2 147.0605 3.77
157.0464 C8H7F2O+ 1 157.0459 2.75
158.0269 C9H3FN2+ 1 158.0275 -3.47
159.0417 C8H6F3+ 1 159.0416 0.81
160.1123 C11H14N+ 1 160.1121 1.27
163.0556 C10H8FO+ 1 163.0554 1.17
164.0872 C10H11FN+ 1 164.087 1.13
165.0712 C10H10FO+ 1 165.071 0.85
167.0668 C10H9F2+ 1 167.0667 0.52
183.0618 C10H9F2O+ 1 183.0616 1.27
184.0934 C10H12F2N+ 1 184.0932 0.8
186.0913 C12H12NO+ 1 186.0913 -0.38
187.0728 C10H10F3+ 1 187.0729 -0.38
204.1016 C12H14NO2+ 1 204.1019 -1.64
206.0976 C12H13FNO+ 1 206.0976 0.25
208.0932 C12H12F2N+ 1 208.0932 -0.2
224.1087 C12H15FNO2+ 1 224.1081 2.35
226.1037 C12H14F2NO+ 1 226.1038 -0.34
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
55.0542 1179 1
57.0699 1962.6 2
60.0444 224654.5 296
69.07 1358.3 1
70.0651 1216.5 1
77.0386 1273.7 1
81.07 1288.9 1
83.0492 1008 1
83.0855 1042.4 1
91.0546 1333.6 1
94.0653 3890.1 5
95.0491 1874.2 2
97.0646 989 1
103.0354 1485.8 1
105.0451 1199.4 1
106.0465 5477.8 7
115.0756 4325.4 5
117.0702 1237.9 1
127.0354 50744.6 67
135.0444 1209.3 1
137.0398 31639.5 41
141.0005 4054 5
141.0511 11805.8 15
144.0808 6572.1 8
145.0648 1778.3 2
147.061 5490.7 7
157.0464 7871.7 10
158.0269 2108.9 2
159.0417 756315.8 999
160.1123 12408.9 16
163.0556 12232.7 16
164.0872 33646.8 44
165.0712 5416.9 7
167.0668 131613.8 173
183.0618 36792.2 48
184.0934 741312.7 979
186.0913 1427.8 1
187.0728 29817.4 39
204.1016 13986.8 18
206.0976 4499.8 5
208.0932 1246.6 1
222.1127 260900.3281 344
224.1087 1501.6 1
226.1037 5966.2 7
//
