ACCESSION: MSBNK-Eawag_Additional_Specs-ET180603
RECORD_TITLE: SPI_328.2485_15.0; 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 1806
CH$NAME: SPI_328.2485_15.0
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C18H33NO4
CH$EXACT_MASS: 327.2410
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 14.7 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 328.2482
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$SPLASH: splash10-00di-0900000000-81cc5ae38971889381f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.07 C4H9+ 1 57.0699 1.63
58.0652 C3H8N+ 1 58.0651 1.28
72.0806 C4H10N+ 1 72.0808 -2.3
73.0281 C3H5O2+ 1 73.0284 -4.05
83.0856 C6H11+ 1 83.0855 0.4
84.0809 C5H10N+ 1 84.0808 1.95
86.0599 C4H8NO+ 1 86.06 -1.51
86.0965 C5H12N+ 1 86.0964 0.51
88.0757 C4H10NO+ 1 88.0757 0
100.112 C6H14N+ 1 100.1121 -0.66
102.0548 C4H8NO2+ 1 102.055 -1.13
114.0915 C6H12NO+ 1 114.0913 1.31
130.0863 C6H12NO2+ 1 130.0863 0.27
132.1016 C6H14NO2+ 1 132.1019 -2.23
144.1021 C7H14NO2+ 1 144.1019 1.63
144.1385 C8H18NO+ 1 144.1383 1.18
156.1019 C8H14NO2+ 1 156.1019 -0.35
174.1125 C8H16NO3+ 1 174.1125 0.4
190.1067 C8H16NO4+ 1 190.1074 -3.76
268.2279 C16H30NO2+ 1 268.2271 3.04
328.2487 C18H34NO4+ 1 328.2482 1.51
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
57.07 1601.2 2
58.0652 5832.4 8
72.0806 5613.7 7
73.0281 1170.9 1
83.0856 2410.5 3
84.0809 1084.9 1
86.0599 2032.6 2
86.0965 993.7 1
88.0757 46466.1 63
100.112 2098.2 2
102.0548 1537.4 2
114.0915 35834 49
130.0863 307314.9 422
132.1016 1845.9 2
144.1021 3955.6 5
144.1385 5252.8 7
156.1019 4644.6 6
174.1125 727409.3 999
190.1067 1476.6 2
268.2279 1800.5 2
328.2487 1290.6 1
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