ACCESSION: MSBNK-Keio_Univ-KO002453
RECORD_TITLE: (+-)-Baclofen; LC-ESI-QQ; MS2; CE:10 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 B013

CH$NAME: Baclofen
CH$NAME: (+-)-Baclofen
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₂ClNO₂
CH$EXACT_MASS: 213.05566
CH$SMILES: NCC(CC(O)=O)c(c1)ccc(Cl)c1
CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
CH$LINK: KEGG C06841
CH$LINK: PUBCHEM SID:9059
CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5022641

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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 214
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-1590000000-8a64733764308ba98f9a
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  50.200 143564.5 8
  63.800 128713.0 7
  67.900 287129.0 15
  78.000 648515.5 35
  80.800 49505.0 3
  81.100 54455.5 3
  82.300 564357.0 30
  84.700 14851.5 1
  92.000 34653.5 2
  92.200 19802.0 1
  96.500 173267.5 9
  96.900 29703.0 2
  98.700 14851.5 1
  105.800 39604.0 2
  110.500 143564.5 8
  110.700 19802.0 1
  113.100 336634.0 18
  114.400 44554.5 2
  118.000 24752.5 1
  121.200 34653.5 2
  122.300 108911.0 6
  123.300 39604.0 2
  124.300 386139.0 21
  131.700 64356.5 3
  137.100 212871.5 11
  141.400 34653.5 2
  143.700 14851.5 1
  149.100 34653.5 2
  149.800 84158.5 4
  151.000 113861.5 6
  153.800 74257.5 4
  158.000 29703.0 2
  164.200 193069.5 10
  165.300 133663.5 7
  168.200 29703.0 2
  177.500 49505.0 3
  179.100 366337.0 20
  182.000 306931.0 16
  182.500 19802.0 1
  196.100 816832.5 44
  197.300 7103967.5 378
  214.200 18752494.0 999
  215.300 193069.5 10
//