MassBank Record: ET121004



 NVE_278.1753_8.8; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET121004
RECORD_TITLE: NVE_278.1753_8.8; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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$SPLASH: splash10-00di-0900000000-48784a434c3ed38db1d0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0699 C4H9+ 1 57.0699 0.93 58.0652 C3H8N+ 1 58.0651 1.8 79.0543 C6H7+ 1 79.0542 0.8 91.0543 C7H7+ 1 91.0542 0.37 95.0493 C6H7O+ 1 95.0491 1.88 105.0699 C8H9+ 1 105.0699 0.32 121.0649 C8H9O+ 1 121.0648 0.73 128.062 C10H8+ 1 128.0621 -0.17 135.0807 C9H11O+ 1 135.0804 2.28 149.0237 C8H5O3+ 1 149.0233 2.55 149.0838 C9H11NO+ 1 149.0835 1.77 156.0574 C11H8O+ 1 156.057 2.97 159.0805 C11H11O+ 1 159.0804 0.43 164.1065 C10H14NO+ 1 164.107 -2.75 171.0805 C12H11O+ 1 171.0804 0.46 185.0965 C13H13O+ 1 185.0961 2.26 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 57.0699 1073.6 6 58.0652 1361.1 8 79.0543 1662.7 10 91.0543 4274.9 26 95.0493 3416 21 105.0699 1306.3 8 121.0649 159260 999 128.062 3208.7 20 135.0807 1740.2 10 149.0237 3741.8 23 149.0838 1324.8 8 156.0574 3217.1 20 159.0805 5424 34 164.1065 1707.1 10 171.0805 85949.8 539 185.0965 1857.7 11 //