ACCESSION: MSBNK-Eawag-EQ347205
RECORD_TITLE: N-Nitrosofenfluramine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0a4i-0900000000-e43fa9e7a138cf41b506
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0552 C2H7N2O+ 1 75.0553 -0.92
  83.029 C5H4F+ 1 83.0292 -1.98
  89.0384 C7H5+ 1 89.0386 -2.43
  90.0462 C7H6+ 1 90.0464 -1.79
  109.0448 C7H6F+ 1 109.0448 -0.23
  116.0619 C9H8+ 1 116.0621 -0.88
  119.0292 C8H4F+ 1 119.0292 -0.04
  127.0353 C7H5F2+ 1 127.0354 -0.73
  137.0399 C8H6FO+ 1 137.0397 1.24
  139.0354 C8H5F2+ 1 139.0354 -0.17
  146.0526 C10H7F+ 1 146.0526 0.14
  146.0963 C10H12N+ 1 146.0964 -0.59
  147.0353 C8H4FN2+ 1 147.0353 -0.29
  147.0601 C10H8F+ 1 147.0605 -2.28
  155.0604 C10H7N2+ 1 155.0604 0.16
  159.0415 C8H6F3+ 1 159.0416 -0.57
  195.0853 C11H11F2N+ 1 195.0854 -0.55
  210.1088 C12H14F2N+ 1 210.1089 -0.58
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  75.0552 12930533 14
  83.029 1151673.8 1
  89.0384 1442521 1
  90.0462 1302261 1
  109.0448 188827552 207
  116.0619 974055 1
  119.0292 2448573.5 2
  127.0353 1920153.6 2
  137.0399 1298966.1 1
  139.0354 23408838 25
  146.0526 2096989.9 2
  146.0963 2963991.8 3
  147.0353 13093695 14
  147.0601 2936131.5 3
  155.0604 1552519.6 1
  159.0415 906952128 999
  195.0853 2105067 2
  210.1088 8162884.5 8
//