MassBank Record: ET121006



 NVE_278.1753_8.8; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: 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, Meier, Schymanski, Kohler, Helbling, Derrer, Rentsch & Fenner; ES&T 2016 50(6):2908-2920. DOI: 10.1021/acs.est.5b05186. Systematic Exploration of Biotransformation Reactions of Amine-containing Micropollutants in Activated Sludge
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: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3x150mm, Waters with guard column AC$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 //