MassBank Record: ET120505



 NVE_278.1753_9.6; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET120505
RECORD_TITLE: NVE_278.1753_9.6; LC-ESI-QFT; MS2; CE: 75; 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 1205

CH$NAME: NVE_278.1753_9.6 CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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 9.5 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$SPLASH: splash10-00di-3900000000-5c7ee585bbcf241b0943 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0698 C4H9+ 1 57.0699 -0.64 58.0651 C3H8N+ 1 58.0651 -0.1 79.0542 C6H7+ 1 79.0542 -0.08 91.0544 C7H7+ 1 91.0542 1.46 95.0491 C6H7O+ 1 95.0491 -0.75 121.0648 C8H9O+ 1 121.0648 0.24 149.0237 C8H5O3+ 1 149.0233 2.82 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 57.0698 1925.3 86 58.0651 1188 53 79.0542 978.3 43 91.0544 4431.7 199 95.0491 1088.2 48 121.0648 22226.1 999 149.0237 895.3 40 //