ACCESSION: MSBNK-Eawag-EQ347204
RECORD_TITLE: N-Nitrosofenfluramine; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3472

CH$NAME: N-Nitrosofenfluramine
CH$NAME: N-Ethyl-N-nitroso-1-[3-(trifluoromethyl)phenyl]-2-propanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₅F₃N₂O
CH$EXACT_MASS: 260.11365
CH$SMILES: CCN(C(C)Cc1cccc(c1)C(F)(F)F)N=O
CH$IUPAC: InChI=1S/C12H15F3N2O/c1-3-17(16-18)9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9H,3,7H2,1-2H3
CH$LINK: INCHIKEY JVGWNJLSTCQSCZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 27523939
CH$LINK: COMPTOX DTXSID20891492

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 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 261.1206
MS$FOCUSED_ION: PRECURSOR_M/Z 261.1209
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 1.9.6

PK$SPLASH: splash10-0a4i-0900000000-b8d69db19a0a6f55798f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0552 C2H7N2O+ 1 75.0553 -0.79
  109.0448 C7H6F+ 1 109.0448 -0.23
  127.0352 C7H5F2+ 1 127.0354 -1.44
  139.0354 C8H5F2+ 1 139.0354 0.05
  146.0964 C10H12N+ 1 146.0964 0.03
  147.0354 C8H4FN2+ 1 147.0353 0.53
  147.0604 C10H8F+ 1 147.0605 -0.65
  159.0415 C8H6F3+ 1 159.0416 -0.51
  167.0666 C10H9F2+ 1 167.0667 -0.5
  187.0727 C10H10F3+ 1 187.0729 -1.13
  210.1088 C12H14F2N+ 1 210.1089 -0.15
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  75.0552 29596060 29
  109.0448 33113192 33
  127.0352 1022643.1 1
  139.0354 5891491 5
  146.0964 3154022.8 3
  147.0354 1856134.9 1
  147.0604 3303108 3
  159.0415 993324544 999
  167.0666 1955262.2 1
  187.0727 1185525 1
  210.1088 14161036 14
//