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MassBank Record: MSBNK-Eawag_Additional_Specs-ET111304

NPE_241.1335_10.8; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag_Additional_Specs-ET111304
RECORD_TITLE: NPE_241.1335_10.8; 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, 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 1113

CH$NAME: NPE_241.1335_10.8
CH$NAME: N-[3-phenyl-3-(pyridin-2-yl)propyl]formamide
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C15H16N2O
CH$EXACT_MASS: 240.1263
CH$SMILES: O=CNCCC(C1=CC=CC=C1)C1=NC=CC=C1
CH$IUPAC: InChI=1S/C15H16N2O/c18-12-16-11-9-14(13-6-2-1-3-7-13)15-8-4-5-10-17-15/h1-8,10,12,14H,9,11H2,(H,16,18)
CH$LINK: INCHIKEY BRZLPCQEKPAETF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80891599
CH$LINK: PUBCHEM CID:133052760

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 10.6 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 241.1335
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$SPLASH: splash10-0002-0900000000-934ce6f916a2934d9f3a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0384 C4H5+ 1 53.0386 -4.08
  55.0541 C4H7+ 1 55.0542 -2.66
  57.0698 C4H9+ 1 57.0699 -0.99
  69.0696 C5H9+ 1 69.0699 -3.28
  79.0543 C6H7+ 1 79.0542 0.55
  80.0494 C5H6N+ 1 80.0495 -1.44
  81.0698 C6H9+ 1 81.0699 -1.07
  83.0852 C6H11+ 1 83.0855 -3.57
  91.0542 C7H7+ 1 91.0542 0.15
  93.07 C7H9+ 1 93.0699 0.79
  95.049 C6H7O+ 1 95.0491 -0.96
  95.0853 C7H11+ 1 95.0855 -2.81
  105.0336 C7H5O+ 1 105.0335 1.23
  105.0449 C6H5N2+ 1 105.0447 1.38
  107.0855 C8H11+ 1 107.0855 -0.06
  118.0649 C8H8N+ 1 118.0651 -2.33
  167.0729 C12H9N+ 1 167.073 -0.18
  168.0807 C12H10N+ 1 168.0808 -0.15
  181.0884 C13H11N+ 1 181.0886 -1
  194.0965 C14H12N+ 1 194.0964 0.18
  196.1121 C14H14N+ 1 196.1121 -0.13
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  53.0384 930.9 3
  55.0541 3716.9 12
  57.0698 3204.3 10
  69.0696 5688.5 18
  79.0543 947.1 3
  80.0494 1514.9 4
  81.0698 4406.2 14
  83.0852 1995.6 6
  91.0542 10236.2 33
  93.07 1991.4 6
  95.049 1800.4 5
  95.0853 1400.9 4
  105.0336 11576.4 37
  105.0449 1376.9 4
  107.0855 1278.3 4
  118.0649 7749.1 25
  167.0729 33380 108
  168.0807 76538.2 249
  181.0884 1085.5 3
  194.0965 1020.2 3
  196.1121 306346.8 999
//

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