ACCESSION: MSBNK-Keio_Univ-KO009210
RECORD_TITLE: Palmatine; LC-ESI-IT; MS2; m/z: 352; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 1.20

MS$FOCUSED_ION: PRECURSOR_M/Z 352
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-000i-0009000000-a57d5845262b8ad40c38
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  158.0 269.62 1
  174.1 416.63 1
  250.2 319.80 1
  262.1 834.10 1
  263.1 706.64 1
  264.2 4533.64 1
  279.3 497.70 1
  281.2 248.95 1
  291.2 50347.44 14
  292.2 7668.59 2
  293.2 6520.43 2
  294.1 7474.90 2
  303.8 3371.48 1
  306.2 1342.91 1
  307.2 22041.84 6
  308.2 1804652.10 502
  309.1 2364.52 1
  310.9 1361.27 1
  311.7 2185.84 1
  319.2 5804.92 2
  320.2 138377.34 39
  321.2 31868.41 9
  322.2 138693.01 39
  323.0 1284.31 1
  324.3 2002.95 1
  334.2 1351.12 1
  336.2 1610932.58 448
  337.2 3590485.54 999
  338.1 20711.88 6
  338.9 6974.77 2
  340.0 2855.24 1
  341.6 1499.14 1
  342.5 1140.08 1
  343.7 2994.59 1
  347.0 315.98 1
  349.4 2134.97 1
  352.2 6445.98 2
//