ACCESSION: MSBNK-Keio_Univ-KO003815
RECORD_TITLE: Palmatine; 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 P071

CH$NAME: Palmatine
CH$NAME: 5,6-Dihydro-2,3,9,10-tetramethoxydibenzo[a,g]quinolizinium
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₂NO₄⁺
CH$EXACT_MASS: 352.15488
CH$SMILES: COc(c4)c(OC)cc(c34)c(c1)[n+1](CC3)cc(c(OC)2)c(ccc(OC)2)1
CH$IUPAC: InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1
CH$LINK: CAS 3486-67-7
CH$LINK: CHEBI 16096
CH$LINK: KEGG C05315
CH$LINK: NIKKAJI J12.970D
CH$LINK: PUBCHEM SID:7697
CH$LINK: INCHIKEY QUCQEUCGKKTEBI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9048065

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$FOCUSED_ION: PRECURSOR_M/Z 353
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udr-0009000000-cf68bd6a710b7f4247da
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  72.900 44554.5 1
  106.300 14851.5 1
  117.900 24752.5 1
  123.700 14851.5 1
  149.400 49505.0 1
  181.100 39604.0 1
  263.100 14851.5 1
  279.500 44554.5 1
  291.300 460396.5 5
  292.500 99010.0 1
  293.200 79208.0 1
  294.600 128713.0 1
  307.600 386139.0 4
  308.400 11064367.5 128
  319.400 99010.0 1
  320.200 1900992.0 22
  321.500 267327.0 3
  322.400 4237628.0 49
  334.700 39604.0 1
  336.000 277228.0 3
  336.400 12430705.5 143
  337.500 32787161.5 378
  352.600 86648601.5 999
//