MassBank Record: ET050406



 DEP_204.1384_15.1; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET050406
RECORD_TITLE: DEP_204.1384_15.1; 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 504

CH$NAME: DEP_204.1384_15.1 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C13H17NO CH$EXACT_MASS: 203.1310 CH$SMILES: N/A CH$IUPAC: N/A
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$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 15.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 60.0809 MS$FOCUSED_ION: PRECURSOR_M/Z 204.1383 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$SPLASH: splash10-0006-9000000000-dc569e1b71de14383716 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 51.023 C4H3+ 1 51.0229 1.24 56.0496 C3H6N+ 1 56.0495 1.33 58.0652 C3H8N+ 1 58.0651 1.97 65.0386 C5H5+ 1 65.0386 0.51 68.0495 C4H6N+ 1 68.0495 1.09 86.0601 C4H8NO+ 1 86.06 0.23 91.0542 C7H7+ 1 91.0542 0.15 96.0807 C6H10N+ 1 96.0808 -0.48 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 51.023 1321.6 1 56.0496 5348.8 5 58.0652 19453 18 65.0386 33844.2 31 68.0495 30420.6 28 86.0601 21896.3 20 91.0542 1059778.9 999 96.0807 5879.3 5 //