ACCESSION: MSBNK-Keio_Univ-KO002454
RECORD_TITLE: (+-)-Baclofen; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0f6t-0900000000-6647c58db763b4df68a0
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  49.900 138614.0 38
  66.900 24752.5 7
  70.300 34653.5 10
  72.800 19802.0 5
  76.200 29703.0 8
  78.200 158416.0 44
  80.800 143564.5 40
  83.200 49505.0 14
  84.700 29703.0 8
  84.900 84158.5 23
  86.300 14851.5 4
  91.000 19802.0 5
  94.900 108911.0 30
  96.900 84158.5 23
  101.900 19802.0 5
  105.300 108911.0 30
  107.300 49505.0 14
  109.400 173267.5 48
  113.000 326733.0 90
  115.000 29703.0 8
  119.000 79208.0 22
  119.900 49505.0 14
  121.300 49505.0 14
  122.100 89109.0 25
  124.000 212871.5 59
  124.800 59406.0 16
  127.200 49505.0 14
  133.000 94059.5 26
  135.100 54455.5 15
  137.400 188119.0 52
  141.300 84158.5 23
  141.500 14851.5 4
  142.800 89109.0 25
  144.200 247525.0 69
  146.200 19802.0 5
  149.900 54455.5 15
  151.200 3574261.0 989
  152.600 59406.0 16
  153.900 178218.0 49
  155.100 168317.0 47
  161.300 138614.0 38
  165.200 198020.0 55
  166.100 326733.0 90
  169.100 34653.5 10
  172.600 14851.5 4
  178.300 311881.5 86
  179.000 2287131.0 633
  181.700 14851.5 4
  196.100 1485150.0 411
  197.400 3608914.5 999
  214.300 821783.0 227
//