ACCESSION: MSBNK-Keio_Univ-KO009107
RECORD_TITLE: Fenfluramine; LC-ESI-IT; MS2; m/z: 232; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 232
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a4r-0900000000-8fa48db488adb62ea334
PK$ANNOTATION: m/z struct. num formula mass
  159.0 1 1 C8H6F3 159.04216
  187.1 1 1 C10H10F3 187.07346
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  67.2 2.44 1
  70.2 0.94 1
  71.2 4.25 1
  72.2 31.12 7
  73.2 4.38 1
  74.1 6.87 2
  81.1 2.94 1
  82.2 0.63 1
  85.1 4.06 1
  86.2 3.69 1
  87.2 1.94 1
  89.2 3.12 1
  92.1 3.38 1
  93.1 3.38 1
  95.1 13.94 3
  96.0 5.06 1
  98.1 15.87 4
  101.2 3.50 1
  106.1 26.50 6
  107.1 18.87 4
  108.0 8.44 2
  109.1 3.12 1
  110.1 3.19 1
  111.1 7.50 2
  112.1 0.81 1
  113.1 3.19 1
  116.1 11.25 3
  119.1 11.87 3
  120.1 7.31 2
  122.1 29.87 7
  123.1 4.69 1
  124.1 13.68 3
  125.1 10.88 3
  126.0 2.94 1
  127.9 1.00 1
  129.2 7.44 2
  130.9 8.75 2
  132.1 10.50 2
  134.1 13.44 3
  135.2 6.69 2
  136.1 15.06 4
  137.1 8.81 2
  140.1 6.44 2
  143.1 6.87 2
  144.0 12.62 3
  145.2 7.69 2
  146.0 6.19 1
  147.1 6.31 1
  148.1 25.56 6
  149.1 6.25 1
  150.1 18.44 4
  151.0 7.12 2
  153.0 1.37 1
  154.1 6.25 1
  155.2 12.00 3
  156.1 2.75 1
  156.8 5.62 1
  158.2 15.63 4
  159.0 4258.52 999
  159.9 35.56 8
  161.1 18.81 4
  162.1 10.37 2
  163.0 6.50 2
  164.1 1.75 1
  167.2 3.94 1
  167.9 1.12 1
  169.2 11.50 3
  170.2 65.94 15
  171.2 6.00 1
  172.1 17.69 4
  173.1 12.25 3
  174.1 25.50 6
  175.0 6.94 2
  176.1 30.50 7
  179.1 3.94 1
  185.1 3.25 1
  186.1 103.55 24
  187.1 2623.94 616
  188.1 51.56 12
  188.9 10.00 2
  190.1 59.18 14
  192.1 36.87 9
  195.4 1.25 1
  196.1 20.75 5
  197.1 13.43 3
  200.1 20.43 5
  202.1 1.94 1
  203.2 3.62 1
  204.2 31.00 7
  212.1 58.87 14
  213.2 28.31 7
  214.1 119.43 28
  215.1 83.55 20
  217.0 9.06 2
  231.2 108.12 25
  232.2 121.25 28
  233.1 21.37 5
  234.1 10.31 2
  235.1 5.94 1
  237.2 1.50 1
  248.0 6.56 2
  250.0 3.31 1
  251.0 9.31 2
  252.8 11.62 3
  269.9 1.50 1
  278.1 4.81 1
//