ACCESSION: MSBNK-Keio_Univ-KO003383
RECORD_TITLE: 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine; 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 M034

CH$NAME: 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine
CH$NAME: MPTP
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₁₂H₁₅N
CH$EXACT_MASS: 173.12045
CH$SMILES: CN(C2)CC=C(C2)c(c1)cccc1
CH$IUPAC: InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3
CH$LINK: CAS 28289-54-5
CH$LINK: CHEBI 17963
CH$LINK: KEGG C04599
CH$LINK: NIKKAJI J22.909A
CH$LINK: PUBCHEM SID:7196
CH$LINK: INCHIKEY PLRACCBDVIHHLZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8040933

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$FOCUSED_ION: PRECURSOR_M/Z 174
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9500000000-a9d11547db39a7521492
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  43.200 24752.5 2
  44.000 14485163.0 999
  55.300 54455.5 4
  56.900 49505.0 3
  57.400 14851.5 1
  69.000 391089.5 27
  70.900 54455.5 4
  74.000 183168.5 13
  74.900 118812.0 8
  78.900 49505.0 3
  81.000 138614.0 10
  83.100 148515.0 10
  93.200 163366.5 11
  95.300 113861.5 8
  96.900 480198.5 33
  97.900 39604.0 3
  99.000 1396041.0 96
  99.900 54455.5 4
  101.100 59406.0 4
  111.300 1529704.5 105
  113.200 44554.5 3
  113.900 89109.0 6
  117.100 34653.5 2
  118.100 19802.0 1
  121.000 341584.5 24
  130.500 34653.5 2
  139.000 2212873.5 153
  157.200 1698021.5 117
  174.300 4207925.0 290
//