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MassBank Record: MSBNK-RIKEN_NPDepo-NGA00998

Hippeastrine; 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)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA00998
RECORD_TITLE: Hippeastrine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Amaryllidaceae alkaloids

CH$NAME: Hippeastrine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C17H17NO5
CH$EXACT_MASS: 315.3287
CH$SMILES: CN1CCC2=C[C@@H](O)[C@@H]3OC(=O)c4cc5c(cc4C3[C@H]21)OCO5
CH$IUPAC: InChI=1S/C17H17NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h4-6,11,14-16,19H,2-3,7H2,1H3/t11-,14?,15+,16+/m1/s1
CH$LINK: CAS 477-17-8
CH$LINK: CHEMSPIDER 390262
CH$LINK: INCHIKEY DGQPIOQRPAGNGB-IXFHYDNRSA-N
CH$LINK: PUBCHEM CID:6713962

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$SPLASH: splash10-014i-0009000000-56fa8b9e7f1fbb8b63a3
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  315.3 1.29 1
  315.4 3.45 3
  315.5 6.98 6
  315.6 12.56 12
  315.7 22.1 22
  315.8 37.74 37
  315.9 58.78 58
  316.0 80.2 80
  316.1 95.46 95
  316.2 100.0 99
  316.3 91.46 91
  316.4 69.82 69
  316.5 40.36 40
  316.6 13.82 13
  316.7 0.12 0
//

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