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MassBank Record: MSBNK-RIKEN_NPDepo-NGA01309

6-Benzoylheteratisine; 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-NGA01309
RECORD_TITLE: 6-Benzoylheteratisine; 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: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid

CH$NAME: 6-Benzoylheteratisine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C29H37NO6
CH$EXACT_MASS: 495.6213
CH$SMILES: CCN1C[C@]2(C)CC[C@H](OC)[C@]34C5C[C@@H]6CC[C@@](O)(C5C(=O)O6)[C@H](C13)[C@@H](OC(=O)c1ccccc1)C42
CH$IUPAC: InChI=1S/C29H37NO6/c1-4-30-15-27(2)12-11-19(34-3)29-18-14-17-10-13-28(33,20(18)26(32)35-17)21(24(29)30)22(23(27)29)36-25(31)16-8-6-5-7-9-16/h5-9,17-24,33H,4,10-15H2,1-3H3/t17-,18?,19-,20?,21-,22+,23?,24?,27-,28+,29-/m0/s1
CH$LINK: CAS 99759-48-5
CH$LINK: CHEMSPIDER 4589194
CH$LINK: INCHIKEY XVVZJDDPRFFKTQ-MFJRHRAESA-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$SPLASH: splash10-0002-0000900000-2a95d778340204417c48
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  495.3 0.7 0
  495.4 2.13 2
  495.5 4.9 4
  495.6 9.1 9
  495.7 15.42 15
  495.8 25.57 25
  495.9 40.74 40
  496.0 59.58 59
  496.1 78.41 78
  496.2 93.1 93
  496.3 100.0 99
  496.4 95.47 95
  496.5 77.47 77
  496.6 49.59 49
  496.7 21.62 21
  496.8 3.2 3
//

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