ACCESSION: MSBNK-RIKEN_NPDepo-NGA00417
RECORD_TITLE: Boldine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C19H21NO4
COMMENT: Bottle Name:Boldine hydrochloride
COMMENT: PRIME Parent Name:Boldine
COMMENT: PRIME in-house No.:V0322
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Benzylisoquinoline alkaloids

CH$NAME: 2,9-Dihydroxy-1,10-dimethoxyaporphine
CH$NAME: 1,10-Dimethoxy-6aalpha-aporphine-2,9-diol
CH$NAME: 2,6-Dihydroxy-3,5-dimethoxyaporphin
CH$NAME: Boldine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₉H₂₁NO₄
CH$EXACT_MASS: 327.3835
CH$SMILES: CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)O
CH$IUPAC: InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1
CH$LINK: CAS 476-70-0
CH$LINK: CHEMSPIDER 217564
CH$LINK: INCHIKEY LZJRNLRASBVRRX-ZDUSSCGKSA-N
CH$LINK: PUBCHEM CID:10154

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0029000000-351019f5575036680c2c
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  264.6 2.29 2
  264.7 3.9 3
  264.8 6.37 6
  264.9 9.24 9
  265.0 11.63 11
  265.1 12.79 12
  265.2 12.4 12
  265.3 10.46 10
  265.4 7.23 7
  265.5 3.6 3
  296.6 2.29 2
  296.7 3.92 3
  296.8 6.94 6
  296.9 10.97 10
  297.0 14.66 14
  297.1 16.62 16
  297.2 16.28 16
  297.3 13.84 13
  297.4 9.85 9
  297.5 5.33 5
  297.6 1.65 1
  327.3 1.67 1
  327.4 4.12 4
  327.5 7.21 7
  327.6 10.98 10
  327.7 17.95 17
  327.8 32.0 31
  327.9 53.63 53
  328.0 77.25 77
  328.1 94.58 94
  328.2 100.0 99
  328.3 91.87 91
  328.4 71.44 71
  328.5 43.74 43
  328.6 17.78 17
  328.7 2.04 2
//