ACCESSION: MSBNK-Keio_Univ-KO003384
RECORD_TITLE: 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0006-9000000000-75c3c923dfae4308d2f2
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  43.400 133663.5 7
  44.100 18683187.0 999
  54.900 148515.0 8
  57.200 54455.5 3
  59.100 34653.5 2
  68.900 391089.5 21
  70.700 69307.0 4
  73.900 118812.0 6
  74.800 34653.5 2
  79.200 59406.0 3
  81.100 143564.5 8
  83.100 143564.5 8
  91.300 69307.0 4
  93.200 69307.0 4
  95.200 138614.0 7
  95.800 34653.5 2
  97.100 163366.5 9
  98.900 1207922.0 65
  111.200 1410892.5 75
  114.300 44554.5 2
  117.100 24752.5 1
  118.100 59406.0 3
  118.400 9901.0 1
  121.300 29703.0 2
  130.400 14851.5 1
  131.800 84158.5 5
  138.800 148515.0 8
  145.100 19802.0 1
  157.000 9901.0 1
  174.000 74257.5 4
//