MassBank Record: NGA01568



 (+)-beta-Hydrastine; 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: NGA01568
RECORD_TITLE: (+)-beta-Hydrastine; 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: SubCategory_DNP: Isoquinoline alkaloids, Benzylisoquinoline alkaloids

CH$NAME: (+)-beta-Hydrastine CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C21H21NO6 CH$EXACT_MASS: 383.40462 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: PUBCHEM CID:1269 CH$LINK: INCHIKEY JZUTXVTYJDCMDU-RBUKOAKNSA-N
AC$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$SPLASH: splash10-00dl-0859000000-576d77a3cf9f2671717f PK$NUM_PEAK: 113 PK$PEAK: m/z int. rel.int. 148.7 2.41 2 148.8 3.93 3 148.9 5.49 5 149.0 6.51 6 149.1 6.78 6 149.2 6.54 6 149.3 5.91 5 149.4 4.67 4 149.5 2.81 2 175.8 3.4 3 175.9 4.86 4 176.0 6.08 6 176.1 6.73 6 176.2 6.71 6 176.3 5.95 5 176.4 4.35 4 176.5 2.27 2 189.3 5.29 5 189.4 6.56 6 189.5 9.46 9 189.6 15.97 15 189.7 28.64 28 189.8 47.66 47 189.9 68.74 68 190.0 85.54 85 190.1 94.13 94 190.2 93.55 93 190.3 82.8 82 190.4 61.38 61 190.5 34.03 33 190.6 10.73 10 190.7 0.0 0 264.6 1.63 1 264.7 2.93 2 264.8 5.03 5 264.9 7.48 7 265.0 9.5 9 265.1 10.56 10 265.2 10.58 10 265.3 9.58 9 265.4 7.42 7 265.5 4.42 4 291.7 2.54 2 291.8 4.16 4 291.9 6.03 6 292.0 7.68 7 292.1 8.86 8 292.2 9.35 9 292.3 8.97 8 292.4 7.89 7 292.5 7.09 7 292.6 8.44 8 292.7 13.64 13 292.8 22.66 22 292.9 33.02 32 293.0 41.28 41 293.1 45.32 45 293.2 44.56 44 293.3 38.64 38 293.4 27.76 27 293.5 14.74 14 293.6 4.52 4 294.7 4.24 4 294.8 6.83 6 294.9 10.18 10 295.0 13.21 13 295.1 14.93 14 295.2 14.99 14 295.3 13.45 13 295.4 10.3 10 295.5 6.04 6 295.6 2.08 2 307.8 2.86 2 307.9 4.2 4 308.0 5.34 5 308.1 5.98 5 308.2 5.96 5 308.3 5.13 5 308.4 3.54 3 319.7 2.46 2 319.8 3.9 3 319.9 5.65 5 320.0 7.18 7 320.1 8.11 8 320.2 8.05 8 320.3 6.75 6 320.4 4.37 4 320.5 1.84 1 322.3 6.73 6 322.4 8.2 8 322.5 10.69 10 322.6 15.33 15 322.7 25.02 24 322.8 42.38 42 322.9 65.43 65 323.0 86.96 86 323.1 99.67 99 323.2 100.0 99 323.3 86.77 86 323.4 61.23 61 323.5 30.75 30 323.6 6.97 6 323.7 0.0 0 334.6 2.33 2 334.7 3.8 3 334.8 6.09 6 334.9 8.72 8 335.0 10.84 10 335.1 11.97 11 335.2 12.03 12 335.3 10.75 10 335.4 7.88 7 335.5 4.18 4 //