ACCESSION: MSBNK-Keio_Univ-KO003385
RECORD_TITLE: 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine; 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 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 40 V

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

PK$SPLASH: splash10-0006-9000000000-deea4eaf1314bebcaffe
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  43.300 94059.5 6
  44.000 15099025.0 999
  55.400 202970.5 13
  61.300 14851.5 1
  66.900 39604.0 3
  69.100 193069.5 13
  69.500 14851.5 1
  72.600 24752.5 2
  81.100 292079.5 19
  83.100 34653.5 2
  84.900 14851.5 1
  90.900 99010.0 7
  95.000 29703.0 2
  97.400 24752.5 2
  98.900 673268.0 45
  103.200 29703.0 2
  111.300 143564.5 9
  111.500 14851.5 1
  117.200 44554.5 3
  130.100 44554.5 3
//