ACCESSION: MSBNK-Eawag-EQ347201
RECORD_TITLE: N-Nitrosofenfluramine; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-052r-1920000000-675bf1d06180148725c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 -0.02
  75.0552 C2H7N2O+ 1 75.0553 -1.19
  109.0445 C7H6F+ 1 109.0448 -2.52
  147.0603 C10H8F+ 1 147.0605 -0.85
  159.0415 C8H6F3+ 1 159.0416 -0.7
  167.0666 C10H9F2+ 1 167.0667 -0.5
  185.0773 C10H11F2O+ 1 185.0772 0.12
  187.0728 C10H10F3+ 1 187.0729 -0.76
  210.1088 C12H14F2N+ 1 210.1089 -0.3
  211.1166 C12H15F2N+ 1 211.1167 -0.27
  219.1127 C12H15N2O2+ 1 219.1128 -0.7
  261.1208 C12H16F3N2O+ 1 261.1209 -0.36
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.0491 1841528.2 2
  75.0552 111202704 174
  109.0445 668083.7 1
  147.0603 660708.9 1
  159.0415 330551392 517
  167.0666 5108860.5 7
  185.0773 2395807 3
  187.0728 638412544 999
  210.1088 41589172 65
  211.1166 46208764 72
  219.1127 7001672 10
  237.1232 21386392 33
  261.1208 188167952 294
//