ACCESSION: MSBNK-Eawag_Additional_Specs-ET110502
RECORD_TITLE: NPE_269.1647_12.5; LC-ESI-QFT; MS2; CE: 30; 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, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
COMMENT: CONFIDENCE Tentative identification: most likely structure (Level 3)
COMMENT: INTERNAL_ID 1105

CH$NAME: NPE_269.1647_12.5
CH$NAME: Norpheniramine acetate
CH$NAME: N-methyl-N-(3-phenyl-3-pyridin-2-ylpropyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₇H₂₀N₂O
CH$EXACT_MASS: 268.1576
CH$SMILES: CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C(C)=O
CH$IUPAC: InChI=1S/C17H20N2O/c1-14(20)19(2)13-11-16(15-8-4-3-5-9-15)17-10-6-7-12-18-17/h3-10,12,16H,11,13H2,1-2H3
CH$LINK: PUBCHEM CID:524050
CH$LINK: INCHIKEY VLRZUFDFIGKGCN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 457020
CH$LINK: COMPTOX DTXSID80891594

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters with guard column
AC$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 12.2 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 269.1648
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$SPLASH: splash10-0002-0940000000-7e982904644e98d64c99
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0697 C5H9+ 1 69.0699 -2.12
  71.0855 C5H11+ 1 71.0855 -0.52
  81.0697 C6H9+ 1 81.0699 -1.56
  93.0701 C7H9+ 1 93.0699 1.97
  95.0855 C7H11+ 1 95.0855 -0.6
  109.1008 C8H13+ 1 109.1012 -3.45
  125.0601 C7H9O2+ 1 125.0597 2.83
  196.1121 C14H14N+ 1 196.1121 -0.13
  269.1647 C17H21N2O+ 1 269.1648 -0.56
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  69.0697 1339.2 5
  71.0855 1439.8 6
  81.0697 1742.8 7
  93.0701 1208.4 5
  95.0855 2049.8 8
  109.1008 908.7 3
  125.0601 939.4 3
  196.1121 236434.5 999
  269.1647 108579 458
//