ACCESSION: MSBNK-Eawag_Additional_Specs-ET120402
RECORD_TITLE: NVE_280.1909_11.8; 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 1204
CH$NAME: NVE_280.1909_11.8
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C16H25NO3
CH$EXACT_MASS: 279.1834
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 11.8 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 280.1907
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$SPLASH: splash10-008a-0690000000-4372db8274770e788446
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0698 C4H9+ 1 57.0699 -0.64
60.0807 C3H10N+ 1 60.0808 -1.43
87.0439 C4H7O2+ 1 87.0441 -2.02
88.0757 C4H10NO+ 1 88.0757 0
101.0596 C5H9O2+ 1 101.0597 -0.75
115.0751 C6H11O2+ 1 115.0754 -1.79
121.0647 C8H9O+ 1 121.0648 -0.42
123.0805 C8H11O+ 1 123.0804 0.8
135.0438 C8H7O2+ 1 135.0441 -1.89
145.0644 C10H9O+ 1 145.0648 -2.84
147.0807 C10H11O+ 1 147.0804 1.69
149.0233 C8H5O3+ 1 149.0233 0.2
164.1066 C10H14NO+ 1 164.107 -2.2
167.0342 C8H7O4+ 1 167.0339 2.12
171.0801 C12H11O+ 1 171.0804 -1.88
201.1273 C14H17O+ 1 201.1274 -0.26
205.1215 C13H17O2+ 1 205.1223 -4.13
213.1275 C15H17O+ 1 213.1274 0.32
231.1379 C15H19O2+ 1 231.138 -0.16
244.1694 C16H22NO+ 1 244.1696 -0.62
262.1794 C16H24NO2+ 1 262.1802 -2.81
280.1905 C16H26NO3+ 1 280.1907 -0.64
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
57.0698 14630.7 134
60.0807 1344.2 12
87.0439 2149.1 19
88.0757 1593.4 14
101.0596 6713.3 61
115.0751 1219.1 11
121.0647 83530.1 769
123.0805 4007 36
135.0438 5872.8 54
145.0644 1188.9 10
147.0807 1374.9 12
149.0233 108495.6 999
164.1066 6619.2 60
167.0342 1179 10
171.0801 3982.1 36
201.1273 31169.5 287
205.1215 1273.7 11
213.1275 58779.3 541
231.1379 63025.1 580
244.1694 24782.2 228
262.1794 16598.8 152
280.1905 100444.2 924
//
