ACCESSION: MSBNK-Keio_Univ-KO002457
RECORD_TITLE: (+-)-Baclofen; 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 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 50 V

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

PK$SPLASH: splash10-014i-1900000000-997473c303f07afcdf4e
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  40.900 9901.0 8
  43.800 44554.5 37
  55.000 39604.0 33
  66.900 34653.5 29
  76.900 74257.5 61
  79.200 49505.0 41
  81.100 74257.5 61
  90.900 113861.5 94
  91.100 94059.5 78
  92.200 39604.0 33
  95.100 29703.0 25
  101.900 64356.5 53
  102.400 24752.5 20
  103.300 19802.0 16
  105.900 14851.5 12
  115.100 945545.5 782
  116.300 1207922.0 999
  118.300 113861.5 94
  119.300 99010.0 82
  124.900 103960.5 86
  143.000 94059.5 78
  144.100 148515.0 123
  151.200 74257.5 61
  152.500 14851.5 12
  177.900 9901.0 8
//