MassBank Record: ET080601



 LID_251.1754_8.2; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET080601
RECORD_TITLE: LID_251.1754_8.2; LC-ESI-QFT; MS2; CE: 15; 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 806

CH$NAME: LID_251.1754_8.2 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C14H22N2O2 CH$EXACT_MASS: 250.1681 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal) AC$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 8.1 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 251.1754 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$SPLASH: splash10-0kur-7390000000-9ff178561cd414325b67 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0335 C3H5O+ 1 57.0335 -0.72 59.0492 C3H7O+ 1 59.0491 1.16 73.0285 C3H5O2+ 1 73.0284 1.97 86.0965 C5H12N+ 1 86.0964 0.28 87.0441 C4H7O2+ 1 87.0441 0.28 89.0598 C4H9O2+ 1 89.0597 1.17 101.0598 C5H9O2+ 1 101.0597 1.03 107.0852 C8H11+ 1 107.0855 -2.68 109.1014 C8H13+ 1 109.1012 2.05 117.0911 C6H13O2+ 1 117.091 0.97 119.0853 C9H11+ 1 119.0855 -2.16 133.1013 C10H13+ 1 133.1012 0.85 137.0963 C9H13O+ 1 137.0961 1.74 150.0549 C8H8NO2+ 1 150.055 -0.1 191.1794 C14H23+ 1 191.1794 -0.04 206.117 C12H16NO2+ 1 206.1176 -2.6 233.1658 C14H21N2O+ 1 233.1648 4.16 251.1763 C14H23N2O2+ 1 251.1754 3.72 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 57.0335 3943.8 57 59.0492 61059.1 889 73.0285 1817.3 26 86.0965 24872.3 362 87.0441 4083.7 59 89.0598 1607.4 23 101.0598 1425.5 20 107.0852 911.3 13 109.1014 1135.1 16 117.0911 34945.1 508 119.0853 932.3 13 133.1013 1157.7 16 137.0963 1202 17 150.0549 4086.2 59 191.1794 8702.7 126 206.117 1112.7 16 233.1658 68604 999 251.1763 54681.9 796 //