ACCESSION: MSBNK-Keio_Univ-KO003386
RECORD_TITLE: 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine; 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 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 50 V

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

PK$SPLASH: splash10-0006-9000000000-585adf7be253ddec65b4
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  44.100 7123769.5 999
  55.000 69307.0 10
  59.300 24752.5 3
  69.100 29703.0 4
  77.200 69307.0 10
  81.000 282178.5 40
  99.000 207921.0 29
  105.900 9901.0 1
  110.800 9901.0 1
  129.800 14851.5 2
//