ACCESSION: MSBNK-RIKEN_NPDepo-NGA00420
RECORD_TITLE: Boldine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-00kr-0090000000-1e83219d149acd3566c8
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  176.6 1.74 1
  176.7 2.97 2
  176.8 4.93 4
  176.9 7.23 7
  177.0 9.07 9
  177.1 9.86 9
  177.2 9.55 9
  177.3 8.23 8
  177.4 5.95 5
  177.5 3.16 3
  204.4 2.2 2
  204.5 4.07 4
  204.6 5.89 5
  204.7 8.25 8
  204.8 13.33 13
  204.9 22.13 22
  205.0 31.66 31
  205.1 37.07 37
  205.2 36.31 36
  205.3 30.78 30
  205.4 22.46 22
  205.5 12.98 12
  205.6 4.79 4
  221.6 1.34 1
  221.7 2.82 2
  221.8 5.04 5
  221.9 7.39 7
  222.0 9.05 9
  222.1 9.51 9
  222.2 8.9 8
  222.3 7.47 7
  222.4 5.37 5
  222.5 2.92 2
  232.5 1.58 1
  232.6 2.71 2
  232.7 4.75 4
  232.8 7.89 7
  232.9 11.66 11
  233.0 14.82 14
  233.1 16.22 16
  233.2 15.52 15
  233.3 12.95 12
  233.4 8.99 8
  233.5 4.7 4
  236.2 1.78 1
  236.3 3.46 3
  236.4 6.49 6
  236.5 10.39 10
  236.6 15.62 15
  236.7 25.66 25
  236.8 44.12 44
  236.9 68.56 68
  237.0 89.9 89
  237.1 100.0 99
  237.2 97.33 97
  237.3 83.98 83
  237.4 61.88 61
  237.5 35.15 35
  237.6 11.95 11
  237.7 0.18 0
  264.2 1.77 1
  264.3 3.53 3
  264.4 5.97 5
  264.5 9.11 9
  264.6 14.46 14
  264.7 25.3 25
  264.8 43.51 43
  264.9 65.61 65
  265.0 83.78 83
  265.1 91.73 91
  265.2 88.14 88
  265.3 74.46 74
  265.4 53.11 53
  265.5 29.19 29
  265.6 10.43 10
  281.5 1.61 1
  281.6 2.78 2
  281.7 5.42 5
  281.8 9.4 9
  281.9 13.5 13
  282.0 16.44 16
  282.1 17.68 17
  282.2 16.93 16
  282.3 13.81 13
  282.4 8.8 8
  282.5 3.68 3
  296.6 2.82 2
  296.7 4.12 4
  296.8 6.59 6
  296.9 9.88 9
  297.0 13.02 13
  297.1 15.15 15
  297.2 15.75 15
  297.3 14.45 14
  297.4 11.15 11
  297.5 6.61 6
  297.6 2.43 2
//