ACCESSION: MSBNK-Keio_Univ-KO004163
RECORD_TITLE: Tetrahydropalmatine; LC-ESI-QQ; MS2; CE:20 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 T041

CH$NAME: Tetrahydropalmatine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₅NO₄
CH$EXACT_MASS: 355.17836
CH$SMILES: COc(c4)c(OC)cc(c34)C(C1)N(CC3)Cc(c(OC)2)c(ccc(OC)2)1
CH$IUPAC: InChI=1S/C21H25NO4/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/h5-6,10-11,17H,7-9,12H2,1-4H3
CH$LINK: CAS 10097-84-4
CH$LINK: CHEBI 16563
CH$LINK: KEGG C02890
CH$LINK: NIKKAJI J31.846I
CH$LINK: PUBCHEM SID:5820
CH$LINK: INCHIKEY AEQDJSLRWYMAQI-UHFFFAOYSA-N

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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 356
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0009000000-5f19d6b5335de6800d13
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  86.300 24752.5 1
  87.300 14851.5 1
  112.000 34653.5 1
  127.300 14851.5 1
  130.000 658416.5 1
  132.500 19802.0 1
  133.800 9901.0 1
  135.200 29703.0 1
  138.100 59406.0 1
  141.000 29703.0 1
  147.000 29703.0 1
  148.000 34653.5 1
  150.300 143564.5 1
  151.200 178218.0 1
  152.300 39604.0 1
  155.900 24752.5 1
  165.200 3910895.0 6
  174.100 34653.5 1
  176.100 64356.5 1
  177.300 183168.5 1
  178.100 39604.0 1
  188.500 34653.5 1
  189.200 84158.5 1
  190.400 856436.5 1
  191.200 148515.0 1
  192.400 27831711.0 43
  200.400 59406.0 1
  204.400 267327.0 1
  221.100 19802.0 1
  221.700 14851.5 1
  226.100 118812.0 1
  227.700 14851.5 1
  249.500 242574.5 1
  293.400 44554.5 1
  296.700 44554.5 1
  307.200 29703.0 1
  308.500 410891.5 1
  313.200 29703.0 1
  313.500 54455.5 1
  322.400 69307.0 1
  323.300 59406.0 1
  324.600 292079.5 1
  326.200 24752.5 1
  327.900 242574.5 1
  339.200 712872.0 1
  340.500 148515.0 1
  341.600 450495.5 1
  354.200 34653.5 1
  356.700 645619457.5 999
  357.600 217822.0 1
//