MassBank Record: NGA00420



 Boldine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00420
RECORD_TITLE: Boldine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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$EXACT_MASS: 327.38352000000003 CH$SMILES: COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C CH$IUPAC: InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3 CH$LINK: CAS 476-70-0 CH$LINK: PUBCHEM CID:217564 CH$LINK: INCHIKEY LZJRNLRASBVRRX-UHFFFAOYSA-N
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 //