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MassBank Record: MSBNK-Eawag_Additional_Specs-ET060004

FEN_232.1308_12.4; 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-ET060004
RECORD_TITLE: FEN_232.1308_12.4; 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 600

CH$NAME: FEN_232.1308_12.4
CH$NAME: Feniramine (Fenfluramine)
CH$NAME: N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Reference Standard
CH$FORMULA: C12H16F3N
CH$EXACT_MASS: 231.1235
CH$SMILES: CCNC(C)CC1=CC=CC(=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3
CH$LINK: CAS 458-24-2
CH$LINK: CHEBI 5000
CH$LINK: KEGG D07945
CH$LINK: PUBCHEM CID:3337
CH$LINK: INCHIKEY DBGIVFWFUFKIQN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3220
CH$LINK: COMPTOX DTXSID4023044

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 12.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 232.1307
MS$FOCUSED_ION: PRECURSOR_M/Z 232.1308
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$SPLASH: splash10-0a4i-0900000000-f339087f5b3e001e72e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0808 C4H10N+ 1 72.0808 1.03
  83.0292 C5H4F+ 1 83.0292 0.42
  89.0385 C7H5+ 1 89.0386 -0.41
  109.0447 C7H6F+ 1 109.0448 -1.33
  119.0286 C8H4F+ 1 119.0292 -4.83
  137.0396 C3H5F2N3O+ 2 137.0395 0.37
  139.0352 C8H5F2+ 1 139.0354 -1.39
  147.0351 C8H4FN2+ 1 147.0353 -1.24
  147.0602 C10H8F+ 1 147.0605 -1.94
  159.0416 C8H6F3+ 1 159.0416 -0.07
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  72.0808 137094 1
  83.0292 201136.8 2
  89.0385 136998.2 1
  109.0447 12225667 127
  119.0286 182920.5 1
  137.0396 173505.5 1
  139.0352 1734479.4 18
  147.0351 779167.4 8
  147.0602 192001.8 1
  159.0416 96113520 999
//

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