ACCESSION: MSBNK-Eawag_Additional_Specs-ET121006
RECORD_TITLE: NVE_278.1753_8.8; LC-ESI-QFT; MS2; CE: 90; 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 1210
CH$NAME: NVE_278.1753_8.8
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C16H23NO3
CH$EXACT_MASS: 277.1678
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 8.6 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 278.1751
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$SPLASH: splash10-00di-2900000000-7a9b4346d761963c7aef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.44
55.0177 C3H3O+ 1 55.0178 -2.75
57.0698 C4H9+ 1 57.0699 -0.99
78.0465 C6H6+ 1 78.0464 1.13
79.0542 C6H7+ 1 79.0542 -0.59
91.0543 C7H7+ 1 91.0542 1.24
93.07 C7H9+ 1 93.0699 1.22
95.0492 C6H7O+ 1 95.0491 1.04
103.0543 C8H7+ 1 103.0542 0.71
105.0448 C6H5N2+ 1 105.0447 1.19
105.0699 C8H9+ 1 105.0699 0.41
115.0542 C9H7+ 1 115.0542 -0.14
121.0649 C8H9O+ 1 121.0648 0.65
128.0622 C10H8+ 1 128.0621 0.77
141.07 C11H9+ 1 141.0699 1.09
144.0574 C10H8O+ 1 144.057 3.01
156.0574 C11H8O+ 1 156.057 2.65
171.0804 C12H11O+ 1 171.0804 -0.18
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
53.0386 5235.3 43
55.0177 898.2 7
57.0698 1818.4 14
78.0465 11732.4 96
79.0542 3979 32
91.0543 22970.7 188
93.07 1609.7 13
95.0492 12822.5 105
103.0543 2002.4 16
105.0448 9562.4 78
105.0699 1164.7 9
115.0542 4174.1 34
121.0649 121445.6 999
128.0622 29178.5 240
141.07 4160.5 34
144.0574 1806.5 14
156.0574 4729.1 38
171.0804 13354 109
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