ACCESSION: MSBNK-Keio_Univ-KO003817
RECORD_TITLE: Palmatine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0076-0069000000-487bef6d71aebe0b8c05
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  73.700 19802.0 2
  148.900 39604.0 4
  231.200 34653.5 4
  233.600 54455.5 6
  235.200 158416.0 16
  246.500 49505.0 5
  247.300 282178.5 29
  249.500 94059.5 10
  250.400 252475.5 26
  259.300 84158.5 9
  262.200 64356.5 7
  263.100 198020.0 21
  264.500 1069308.0 111
  274.000 24752.5 3
  275.500 896040.5 93
  276.300 391089.5 41
  277.500 79208.0 8
  278.500 1272278.5 132
  279.600 549505.5 57
  290.200 103960.5 11
  291.300 1267328.0 132
  292.400 6475254.0 672
  293.400 935644.5 97
  294.500 7514859.0 780
  304.700 1485150.0 154
  305.600 292079.5 30
  306.700 198020.0 21
  307.500 396040.0 41
  308.600 5415847.0 562
  318.400 173267.5 18
  319.600 143564.5 15
  320.500 9623772.0 999
  321.500 1356437.0 141
  322.500 2153467.5 224
  334.500 1757427.5 182
  336.000 440594.5 46
  336.500 8554464.0 888
  337.600 113861.5 12
//