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MassBank Record: MSBNK-RIKEN_NPDepo-NGA01565

(+)-beta-Hydrastine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA01565
RECORD_TITLE: (+)-beta-Hydrastine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
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$SPLASH: splash10-001i-0009000000-d4c8e264a74638b29774
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  383.3 0.95 0
  383.4 2.91 2
  383.5 6.02 6
  383.6 10.74 10
  383.7 18.86 18
  383.8 32.63 32
  383.9 52.33 52
  384.0 74.24 74
  384.1 91.96 91
  384.2 100.0 99
  384.3 95.22 95
  384.4 76.73 76
  384.5 48.22 48
  384.6 19.58 19
  384.7 1.35 1
//

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