MassBank Record: ET110604



 NPE_255.1491_11.6; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
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ACCESSION: ET110604
RECORD_TITLE: NPE_255.1491_11.6; 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 Identification confirmed with Reference Standard synthesized at Eawag  (Level 1)
COMMENT: INTERNAL_ID 1106

CH$NAME: NPE_255.1491_11.6 CH$NAME: Pheniramine formamide CH$NAME: PHE_255.1497_11.6 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C16H18N2O CH$EXACT_MASS: 254.1419 CH$SMILES: CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C=O CH$IUPAC: InChI=1S/C16H18N2O/c1-18(13-19)12-10-15(14-7-3-2-4-8-14)16-9-5-6-11-17-16/h2-9,11,13,15H,10,12H2,1H3 CH$LINK: INCHIKEY SXXHPCVDFDABHW-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.4 min AC$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$FOCUSED_ION: PRECURSOR_M/Z 255.1492 MS$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: splash10-0002-0900000000-77158694d026863e6732 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0541 C4H7+ 1 55.0542 -2.12 57.0697 C4H9+ 1 57.0699 -3.45 67.0541 C5H7+ 1 67.0542 -1.29 69.0697 C5H9+ 1 69.0699 -2.41 79.0542 C6H7+ 1 79.0542 0.04 81.0696 C6H9+ 1 81.0699 -3.17 83.0854 C6H11+ 1 83.0855 -1.77 91.0542 C7H7+ 1 91.0542 -0.4 93.0699 C7H9+ 1 93.0699 0.36 95.0854 C7H11+ 1 95.0855 -1.02 107.0855 C8H11+ 1 107.0855 -0.53 118.0651 C8H8N+ 1 118.0651 -0.56 121.1009 C9H13+ 1 121.1012 -2.2 167.0729 C12H9N+ 1 167.073 -0.06 168.0809 C12H10N+ 1 168.0808 0.56 181.089 C13H11N+ 1 181.0886 2.48 194.0962 C14H12N+ 1 194.0964 -1.32 195.1045 C14H13N+ 1 195.1043 1.07 196.1121 C14H14N+ 1 196.1121 0.07 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 55.0541 3676.7 10 57.0697 3929.7 11 67.0541 989.6 2 69.0697 5584.6 15 79.0542 1203.2 3 81.0696 4096.4 11 83.0854 1383.7 3 91.0542 6583.7 18 93.0699 4433 12 95.0854 4149.8 11 107.0855 1516.5 4 118.0651 7102.3 19 121.1009 1528.9 4 167.0729 34181.2 95 168.0809 74079.9 207 181.089 1041.4 2 194.0962 1826.2 5 195.1045 1014.4 2 196.1121 356155.4 999 //