ACCESSION: MSBNK-Eawag_Additional_Specs-ET150005
RECORD_TITLE: PHE_241.1699_9.7; 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 1500

CH$NAME: PHE_241.1699_9.7
CH$NAME: Pheniramine
CH$NAME: N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Reference Standard
CH$FORMULA: C₁₆H₂₀N₂
CH$EXACT_MASS: 240.1626
CH$SMILES: CN(C)CCC(c1ccccc1)c1ccccn1
CH$IUPAC: InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3
CH$LINK: CAS 86-21-5
CH$LINK: CHEBI 308661
CH$LINK: KEGG D08355
CH$LINK: PUBCHEM CID:4761
CH$LINK: INCHIKEY IJHNSHDBIRRJRN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4597
CH$LINK: COMPTOX DTXSID0023454

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$FOCUSED_ION: BASE_PEAK 241.1702
MS$FOCUSED_ION: PRECURSOR_M/Z 241.1699
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$SPLASH: splash10-014i-0900000000-0d3c0ba161b03c4cc7d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.92
  94.0652 C6H8N+ 1 94.0651 0.9
  110.0601 C6H8NO+ 1 110.06 1
  115.0544 C9H7+ 1 115.0542 1.42
  117.0574 C8H7N+ 1 117.0573 0.59
  118.0652 C8H8N+ 1 118.0651 0.46
  119.0731 C8H9N+ 1 119.073 1.17
  129.07 C10H9+ 1 129.0699 1.11
  166.0656 C12H8N+ 1 166.0651 3.04
  167.0733 C12H9N+ 1 167.073 1.85
  168.0809 C12H10N+ 1 168.0808 0.92
  180.0811 C13H10N+ 1 180.0808 1.52
  181.0888 C13H11N+ 1 181.0886 1.1
  194.0967 C14H12N+ 1 194.0964 1.36
  195.1047 C14H13N+ 1 195.1043 2.25
  196.1123 C14H14N+ 1 196.1121 1.04
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  91.0543 5617378 165
  94.0652 93309.7 2
  110.0601 509503.3 15
  115.0544 140461.3 4
  117.0574 1371057.6 40
  118.0652 4457072.5 131
  119.0731 1056839.2 31
  129.07 107073.1 3
  166.0656 157441.6 4
  167.0733 24168398 712
  168.0809 33894344 999
  180.0811 641552.6 18
  181.0888 563936.1 16
  194.0967 1425157 42
  195.1047 506580 14
  196.1123 29172994 859
//