ACCESSION: MSBNK-Keio_Univ-KO002456
RECORD_TITLE: (+-)-Baclofen; 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 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 40 V

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

PK$SPLASH: splash10-014i-1900000000-18f69033596a03ee643a
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  40.700 24752.5 11
  44.100 29703.0 14
  54.900 39604.0 18
  56.900 69307.0 32
  64.700 14851.5 7
  67.200 79208.0 36
  68.900 49505.0 23
  70.700 24752.5 11
  77.300 64356.5 29
  78.900 44554.5 20
  79.300 49505.0 23
  81.100 282178.5 129
  86.800 19802.0 9
  90.800 79208.0 36
  94.900 69307.0 32
  95.600 19802.0 9
  102.000 69307.0 32
  104.900 133663.5 61
  106.700 39604.0 18
  109.100 64356.5 29
  113.100 49505.0 23
  113.300 29703.0 14
  115.300 1356437.0 619
  116.200 2188121.0 999
  118.000 123762.5 57
  119.100 316832.0 145
  119.400 168317.0 77
  120.200 64356.5 29
  124.900 306931.0 140
  130.100 24752.5 11
  130.900 49505.0 23
  133.100 59406.0 27
  137.300 168317.0 77
  142.900 257426.0 118
  144.200 574258.0 262
  149.000 59406.0 27
  151.100 1044555.5 477
  153.400 29703.0 14
  155.300 34653.5 16
  178.400 44554.5 20
//