MassBank Record: KO002897

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Fenfluramine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO002897
RECORD_TITLE: Fenfluramine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID F016

CH$NAME: Fenfluramine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H16F3N
CH$EXACT_MASS: 231.12348
CH$SMILES: CCNC(C)Cc(c1)cc(cc1)C(F)(F)F
CH$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: COMPTOX DTXSID4023044
CH$LINK: INCHIKEY DBGIVFWFUFKIQN-UHFFFAOYSA-N
CH$LINK: KEGG C06996
CH$LINK: NIKKAJI J5.760F
CH$LINK: PUBCHEM SID:9209

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 232
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-9600000000-b49ac50c8a44403f71f6
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  41.2 19802.0 28.0
  43.0 247525.0 347.0
  55.2 113862.0 160.0
  57.1 113862.0 160.0
  59.0 133664.0 187.0
  67.4 39604.0 56.0
  69.1 133664.0 187.0
  70.3 24752.5 35.0
  71.2 89109.0 125.0
  73.0 69307.0 97.0
  76.1 138614.0 194.0
  77.0 89109.0 125.0
  77.9 54455.5 76.0
  79.3 74257.5 104.0
  80.9 79208.0 111.0
  82.1 49505.0 69.0
  83.4 74257.5 104.0
  86.2 24752.5 35.0
  88.6 19802.0 28.0
  90.9 89109.0 125.0
  93.0 24752.5 35.0
  93.4 39604.0 56.0
  95.4 128713.0 180.0
  96.1 39604.0 56.0
  97.1 64356.5 90.0
  98.3 118812.0 167.0
  99.3 64356.5 90.0
  100.8 29703.0 42.0
  105.1 158416.0 222.0
  106.9 29703.0 42.0
  109.3 173268.0 243.0
  111.4 49505.0 69.0
  113.7 9901.0 14.0
  119.3 34653.5 49.0
  123.4 44554.5 62.0
  140.1 153466.0 215.0
  147.3 34653.5 49.0
  151.2 39604.0 56.0
  159.1 712872.0 999.0
  179.0 49505.0 69.0
//