ACCESSION: MSBNK-Eawag_Additional_Specs-ET080602
RECORD_TITLE: LID_251.1754_8.2; 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 806
CH$NAME: LID_251.1754_8.2
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C14H22N2O2
CH$EXACT_MASS: 250.1681
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 8.1 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 251.1754
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$SPLASH: splash10-0a5i-9220000000-3c8d6a70402b49df69ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0335 C3H5O+ 1 57.0335 1.03
57.07 C4H9+ 1 57.0699 1.63
58.0652 C3H8N+ 1 58.0651 1.45
59.0492 C3H7O+ 1 59.0491 1.33
69.0698 C5H9+ 1 69.0699 -1.11
73.0285 C3H5O2+ 1 73.0284 1.29
81.0697 C6H9+ 1 81.0699 -2.3
84.081 C5H10N+ 1 84.0808 2.07
86.0965 C5H12N+ 1 86.0964 0.63
87.0441 C4H7O2+ 1 87.0441 0.62
89.0597 C4H9O2+ 1 89.0597 0.49
95.0857 C7H11+ 1 95.0855 2.03
101.0599 C5H9O2+ 1 101.0597 1.72
109.0648 C7H9O+ 1 109.0648 -0.2
109.1013 C8H13+ 1 109.1012 1.59
117.0911 C6H13O2+ 1 117.091 1.14
119.0856 C9H11+ 1 119.0855 0.45
121.1016 C9H13+ 1 121.1012 3.08
123.081 C8H11O+ 1 123.0804 4.78
135.117 C10H15+ 1 135.1168 1.43
137.096 C9H13O+ 1 137.0961 -0.81
145.1018 C11H13+ 1 145.1012 4.23
149.133 C11H17+ 1 149.1325 3.51
150.055 C8H8NO2+ 1 150.055 0.63
152.0472 C8H8O3+ 1 152.0468 2.86
191.1796 C14H23+ 1 191.1794 0.69
206.118 C12H16NO2+ 1 206.1176 1.96
233.1657 C14H21N2O+ 1 233.1648 3.6
251.175 C14H23N2O2+ 1 251.1754 -1.57
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
57.0335 4371.2 54
57.07 1249.1 15
58.0652 1282.4 15
59.0492 80613.8 999
69.0698 1227.2 15
73.0285 4105 50
81.0697 2762 34
84.081 6480.4 80
86.0965 77392.5 959
87.0441 5700.1 70
89.0597 1798.7 22
95.0857 2008.8 24
101.0599 1242.3 15
109.0648 809.3 10
109.1013 1162 14
117.0911 13560.9 168
119.0856 1199.1 14
121.1016 3251.4 40
123.081 949.1 11
135.117 1359.3 16
137.096 2128.5 26
145.1018 946 11
149.133 1119.9 13
150.055 7769.8 96
151.0585 12269.9209 152
152.0472 1817.9 22
191.1796 11844.6 146
206.118 1861.6 23
233.1657 50944.9 631
251.175 6976.5 86
//
