MassBank Record: MSBNK-Keio_Univ-KO003385
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
//