MassBank Record: ET110005



 NPE_227.1543_9.6; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET110005
RECORD_TITLE: NPE_227.1543_9.6; LC-ESI-QFT; MS2; CE: 15-90; 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 Parent Substance with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1100

CH$NAME: NPE_227.1543_9.6 CH$NAME: N-desmethylpheniramine CH$NAME: N-methyl-3-phenyl-3-pyridin-2-ylpropan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Reference Standard CH$FORMULA: C15H18N2 CH$EXACT_MASS: 226.1470 CH$SMILES: CNCCC(C1=CC=CC=C1)C1=NC=CC=C1 CH$IUPAC: InChI=1S/C15H18N2/c1-16-12-10-14(13-7-3-2-4-8-13)15-9-5-6-11-17-15/h2-9,11,14,16H,10,12H2,1H3 CH$LINK: CAS 22272-23-7 CH$LINK: PUBCHEM CID:161283 CH$LINK: INCHIKEY GDCVFNAQLOMGMS-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 141676
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal) AC$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 9.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 227.1543 MS$FOCUSED_ION: PRECURSOR_M/Z 227.1543 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$SPLASH: splash10-014i-1900000000-68a55beb026ccc1c2a00 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0388 C5H5+ 1 65.0386 3.59 78.0341 C5H4N+ 1 78.0338 3.39 80.0496 C5H6N+ 1 80.0495 1.8 91.0542 C7H7+ 1 91.0542 -0.4 92.0493 C6H6N+ 1 92.0495 -1.8 93.0573 C6H7N+ 1 93.0573 0.1 94.0651 C6H8N+ 1 94.0651 -0.38 96.0444 C5H6NO+ 1 96.0444 -0.31 103.0542 C8H7+ 1 103.0542 0.13 110.06 C6H8NO+ 1 110.06 -0.37 115.0539 C9H7+ 1 115.0542 -2.67 117.0572 C8H7N+ 1 117.0573 -0.6 118.065 C8H8N+ 1 118.0651 -0.81 119.0729 C8H9N+ 1 119.073 -0.68 128.0619 C10H8+ 1 128.0621 -1.26 129.0699 C10H9+ 1 129.0699 0.03 141.0701 C11H9+ 1 141.0699 1.23 166.065 C12H8N+ 1 166.0651 -0.64 167.073 C12H9N+ 1 167.073 0.3 168.0806 C12H10N+ 1 168.0808 -0.87 180.0806 C13H10N+ 1 180.0808 -0.92 181.0884 C13H11N+ 1 181.0886 -0.94 193.0887 C14H11N+ 1 193.0886 0.41 194.0964 C14H12N+ 1 194.0964 -0.13 195.1037 C14H13N+ 1 195.1043 -2.82 196.1121 C14H14N+ 1 196.1121 -0.03 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 65.0388 502907.6 18 78.0341 67189.5 2 80.0496 71773.2 2 91.0542 5678774.5 204 92.0493 226634.6 8 93.0573 191392.6 6 94.0651 89133.9 3 96.0444 117147.9 4 103.0542 173805.2 6 110.06 499985.2 18 115.0539 250726 9 117.0572 2013397.1 72 118.065 4844486.5 174 119.0729 856854 30 128.0619 38074.6 1 129.0699 62942.4 2 141.0701 169149.7 6 166.065 346235.8 12 167.073 27687644 999 168.0806 17426546 628 180.0806 690234.1 24 181.0884 238798.4 8 193.0887 167601.3 6 194.0964 1467864.9 52 195.1037 191211.4 6 196.1121 3846017.8 138 //