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MassBank Record: KO002898

Fenfluramine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

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

ACCESSION: KO002898
RECORD_TITLE: Fenfluramine; LC-ESI-QQ; MS2; CE:50 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: KEGG C06996
CH$LINK: NIKKAJI J5.760F
CH$LINK: PUBCHEM SID:9209
CH$LINK: INCHIKEY DBGIVFWFUFKIQN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4023044

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 50 V

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

PK$SPLASH: splash10-0aor-9400000000-98167d6254e10b1cb5fe
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  41.100 19802.0 111
  43.100 84158.5 472
  55.000 79208.0 444
  58.200 39604.0 222
  67.300 178218.0 999
  68.800 49505.0 278
  70.400 44554.5 250
  77.000 69307.0 389
  77.800 19802.0 111
  79.200 29703.0 167
  81.300 34653.5 194
  82.300 19802.0 111
  90.900 54455.5 305
  95.300 64356.5 361
  98.200 44554.5 250
  109.000 138614.0 777
  109.500 99010.0 555
  121.100 19802.0 111
  159.200 113861.5 638
//

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