ACCESSION: MSBNK-RIKEN_NPDepo-CB000103
RECORD_TITLE: Boldine; LC-ESI-QQQ; MS; [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: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-0097000000-1d38f83efbb7a5828265
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
100.4000 226859.9375 36
100.5000 621950.5625 101
100.6000 1738092.7500 284
204.5000 155542.3438 24
204.6000 244798.7344 39
204.8000 270831.8438 43
204.9000 310865.9375 50
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205.1000 313928.6563 50
205.2000 301896.5313 48
205.3000 304084.2500 48
224.7000 135415.9219 21
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232.5000 145916.6719 22
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233.0000 186607.0781 29
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233.2000 146354.1875 23
233.3000 182669.3125 28
236.4000 301896.5938 48
236.5000 774649.0625 126
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236.8000 881406.6875 143
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330.2000 332523.7188 53
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330.4000 140885.0469 22
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