ACCESSION: MSBNK-Keio_Univ-KO003382
RECORD_TITLE: 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine; 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 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 10 V

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

PK$SPLASH: splash10-00di-0900000000-3351a897391b4710ffee
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  44.100 519802.5 4
  50.200 44554.5 1
  70.600 14851.5 1
  74.100 252475.5 2
  74.800 69307.0 1
  75.300 19802.0 1
  78.000 638614.5 5
  81.200 69307.0 1
  83.000 34653.5 1
  85.300 44554.5 1
  92.100 24752.5 1
  95.400 24752.5 1
  97.100 133663.5 1
  98.500 64356.5 1
  106.100 64356.5 1
  111.000 59406.0 1
  114.400 143564.5 1
  121.100 79208.0 1
  139.200 955446.5 7
  141.700 123762.5 1
  156.500 331683.5 2
  157.100 14975262.5 106
  174.200 141049646.0 999
  175.100 39604.0 1
//