MassBank Record: ET050803



 DEP_178.1226_15.3; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET050803
RECORD_TITLE: DEP_178.1226_15.3; LC-ESI-QFT; MS2; CE: 45; 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: most likely structure (Level 3)
COMMENT: INTERNAL_ID 508

CH$NAME: DEP_178.1226_15.3 CH$NAME: N-formylmethamphetamine CH$NAME: N-methyl-N-(1-phenylpropan-2-yl)formamide CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C11H15NO CH$EXACT_MASS: 177.1154 CH$SMILES: CC(CC1=CC=CC=C1)N(C)C=O CH$IUPAC: InChI=1S/C11H15NO/c1-10(12(2)9-13)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3 CH$LINK: CAS 42932-20-7 CH$LINK: PUBCHEM CID:170705 CH$LINK: INCHIKEY GLSMSUZWTDVJMA-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 149242
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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 15.3 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 178.1226 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$SPLASH: splash10-0006-9100000000-114c1edd674b06fdec32 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0544 C7H7+ 1 91.0542 1.79 119.0856 C9H11+ 1 119.0855 0.36 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 91.0544 18215.3 999 119.0856 2428.3 133 //