ACCESSION: MSBNK-Keio_Univ-KO003816
RECORD_TITLE: Palmatine; 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 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 40 V

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

PK$SPLASH: splash10-052r-0009000000-03df990cabc43f299afb
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  73.900 39604.0 1
  117.800 19802.0 1
  124.200 14851.5 1
  173.200 34653.5 1
  247.600 34653.5 1
  263.600 183168.5 6
  264.400 212871.5 7
  275.600 103960.5 3
  276.500 118812.0 4
  278.600 143564.5 5
  279.500 202970.5 7
  291.600 2321784.5 75
  292.400 1386140.0 45
  293.300 975248.5 32
  294.600 2881191.0 93
  304.700 173267.5 6
  305.600 69307.0 2
  306.300 34653.5 1
  307.600 1574259.0 51
  308.400 23638637.5 766
  319.300 94059.5 3
  320.500 7648522.5 248
  321.400 1257427.0 41
  322.600 10381198.5 336
  334.500 366337.0 12
  336.000 920793.0 30
  336.500 30826763.5 999
  337.400 8391097.5 272
  352.600 4237628.0 137
//