MassBank Record: NGA01566



 (+)-beta-Hydrastine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01566
RECORD_TITLE: (+)-beta-Hydrastine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Benzylisoquinoline alkaloids

CH$NAME: (+)-beta-Hydrastine CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C21H21NO6 CH$EXACT_MASS: 383.4046 CH$SMILES: COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2cc3c(cc2CCN1C)OCO3 CH$IUPAC: InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m0/s1 CH$LINK: CAS 118-08-1 CH$LINK: CHEMSPIDER 1269 CH$LINK: INCHIKEY JZUTXVTYJDCMDU-RBUKOAKNSA-N CH$LINK: COMPTOX DTXSID1045611 CH$LINK: PUBCHEM CID:656743
AC$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$SPLASH: splash10-001i-0109000000-8230a1878e4f331f4e89 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 189.5 1.38 1 189.6 2.39 2 189.7 4.39 4 189.8 7.65 7 189.9 11.52 11 190.0 14.72 14 190.1 16.33 16 190.2 16.14 16 190.3 14.16 14 190.4 10.44 10 190.5 5.78 5 190.6 1.83 1 322.6 2.12 2 322.7 3.79 3 322.8 6.43 6 322.9 9.71 9 323.0 12.74 12 323.1 14.7 14 323.2 15.15 15 323.3 13.75 13 323.4 10.36 10 323.5 5.8 5 323.6 1.79 1 383.3 0.81 0 383.4 2.95 2 383.5 6.53 6 383.6 11.79 11 383.7 20.28 20 383.8 34.22 34 383.9 53.7 53 384.0 75.01 74 384.1 92.18 92 384.2 100.0 99 384.3 94.81 94 384.4 75.3 75 384.5 45.89 45 384.6 17.47 17 384.7 0.73 0 //

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