ACCESSION: MSBNK-RIKEN_NPDepo-NGA00418
RECORD_TITLE: Boldine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-00or-0095000000-7c7282b9ae9702c06a31
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  264.2 0.9 0
  264.3 2.85 2
  264.4 5.91 5
  264.5 9.61 9
  264.6 15.29 15
  264.7 26.51 26
  264.8 45.26 45
  264.9 67.78 67
  265.0 85.9 85
  265.1 93.08 92
  265.2 87.71 87
  265.3 71.59 71
  265.4 48.36 48
  265.5 24.21 24
  265.6 6.42 6
  265.7 0.03 0
  296.3 1.81 1
  296.4 3.84 3
  296.5 6.4 6
  296.6 9.99 9
  296.7 17.01 16
  296.8 29.97 29
  296.9 47.59 47
  297.0 64.19 64
  297.1 73.77 73
  297.2 73.59 73
  297.3 63.76 63
  297.4 46.16 46
  297.5 25.39 25
  297.6 8.21 8
  297.7 0.28 0
  327.3 1.67 1
  327.4 3.82 3
  327.5 6.98 6
  327.6 11.63 11
  327.7 20.03 20
  327.8 34.81 34
  327.9 55.41 55
  328.0 77.06 76
  328.1 93.57 93
  328.2 100.0 99
  328.3 92.98 92
  328.4 72.03 71
  328.5 42.76 42
  328.6 15.97 15
  328.7 1.44 1
//