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MassBank Record: MSBNK-Eawag_Additional_Specs-ET110002

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)

ACCESSION: MSBNK-Eawag_Additional_Specs-ET110002
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, 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 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
CH$LINK: COMPTOX DTXSID60891491

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal)
AC$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 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$SPLASH: splash10-0002-0900000000-059113a1727a93b84bcf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -1.5
  119.0731 C8H9N+ 1 119.073 1.09
  167.0728 C12H9N+ 1 167.073 -1.2
  168.0807 C12H10N+ 1 168.0808 -0.63
  194.0972 C14H12N+ 1 194.0964 3.83
  195.1047 C14H13N+ 1 195.1043 2.4
  196.112 C14H14N+ 1 196.1121 -0.59
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  91.0541 373387.2 5
  119.0731 81547.6 1
  167.0728 1754686.5 25
  168.0807 3636279.8 51
  194.0972 105521.6 1
  195.1047 146563.8 2
  196.112 69964280 999
//

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