MassBank Record: KO009210

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Palmatine; LC-ESI-IT; MS2; m/z: 352; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: COMPTOX DTXSID9048065
CH$LINK: INCHIKEY QUCQEUCGKKTEBI-UHFFFAOYSA-N
CH$LINK: KEGG C05315
CH$LINK: NIKKAJI J12.970D
CH$LINK: PUBCHEM SID:7697

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.
  158.0 269.6199951171875 1.0
  174.1 416.6300048828125 1.0
  250.2 319.79998779296875 1.0
  262.1 834.0999755859375 1.0
  263.1 706.6400146484375 1.0
  264.2 4533.64013671875 1.0
  279.3 497.70001220703125 1.0
  281.2 248.9499969482422 1.0
  291.2 50347.3984375 14.0
  292.2 7668.58984375 2.0
  293.2 6520.43017578125 2.0
  294.1 7474.89990234375 2.0
  303.8 3371.47998046875 1.0
  306.2 1342.9100341796875 1.0
  307.2 22041.80078125 6.0
  308.2 1804650.0 502.0
  309.1 2364.52001953125 1.0
  310.9 1361.27001953125 1.0
  311.7 2185.840087890625 1.0
  319.2 5804.919921875 2.0
  320.2 138377.0 39.0
  321.2 31868.400390625 9.0
  322.2 138693.0 39.0
  323.0 1284.31005859375 1.0
  324.3 2002.949951171875 1.0
  334.2 1351.1199951171875 1.0
  336.2 1610930.0 448.0
  337.2 3590490.0 999.0
  338.1 20711.900390625 6.0
  338.9 6974.77001953125 2.0
  340.0 2855.239990234375 1.0
  341.6 1499.1400146484375 1.0
  342.5 1140.0799560546875 1.0
  343.7 2994.590087890625 1.0
  347.0 315.9800109863281 1.0
  349.4 2134.969970703125 1.0
  352.2 6445.97998046875 2.0
//