ACCESSION: MSBNK-Keio_Univ-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: 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 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.
  41.200 19802.0 28
  43.000 247525.0 347
  55.200 113861.5 160
  57.100 113861.5 160
  59.000 133663.5 187
  67.400 39604.0 56
  69.100 133663.5 187
  70.300 24752.5 35
  71.200 89109.0 125
  73.000 69307.0 97
  76.100 138614.0 194
  77.000 89109.0 125
  77.900 54455.5 76
  79.300 74257.5 104
  80.900 79208.0 111
  82.100 49505.0 69
  83.400 74257.5 104
  86.200 24752.5 35
  88.600 19802.0 28
  90.900 89109.0 125
  93.000 24752.5 35
  93.400 39604.0 56
  95.400 128713.0 180
  96.100 39604.0 56
  97.100 64356.5 90
  98.300 118812.0 167
  99.300 64356.5 90
  100.800 29703.0 42
  105.100 158416.0 222
  106.900 29703.0 42
  109.300 173267.5 243
  111.400 49505.0 69
  113.700 9901.0 14
  119.300 34653.5 49
  123.400 44554.5 62
  140.100 153465.5 215
  147.300 34653.5 49
  151.200 39604.0 56
  159.100 712872.0 999
  179.000 49505.0 69
//