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MassBank Record: MSBNK-RIKEN_NPDepo-NGA03367

17alpha-Strophadogenin; 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-NGA03367
RECORD_TITLE: 17alpha-Strophadogenin; 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, Cardanolides

CH$NAME: 17alpha-Strophadogenin
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C23H32O7
CH$EXACT_MASS: 420.5073
CH$SMILES: C[C@]12CCC3C(CCC4(O)CC(O)CC[C@]34C=O)C1(O)CC(O)[C@H]2C1=CC(=O)OC1
CH$IUPAC: InChI=1S/C23H32O7/c1-20-5-3-15-16(4-7-22(28)9-14(25)2-6-21(15,22)12-24)23(20,29)10-17(26)19(20)13-8-18(27)30-11-13/h8,12,14-17,19,25-26,28-29H,2-7,9-11H2,1H3/t14?,15?,16?,17?,19-,20-,21+,22?,23?/m1/s1
CH$LINK: CHEMSPIDER 10259292
CH$LINK: INCHIKEY LKRKDJSHACERQF-NBJYSJMPSA-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$SPLASH: splash10-00di-0000900000-e846dc53253b23bc2afe
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  160.6 1.35 1
  160.7 2.56 2
  160.8 4.27 4
  160.9 5.97 5
  161.0 7.06 7
  161.1 7.44 7
  161.2 7.63 7
  161.3 7.83 7
  161.4 7.25 7
  161.5 5.19 5
  161.6 2.34 2
  356.7 1.2 1
  356.8 2.41 2
  356.9 4.02 4
  357.0 5.36 5
  357.1 6.05 6
  357.2 6.35 6
  357.3 6.47 6
  357.4 5.93 5
  357.5 4.27 4
  357.6 1.99 1
  402.7 1.42 1
  402.8 2.67 2
  402.9 4.12 4
  403.0 5.52 5
  403.1 6.64 6
  403.2 7.13 7
  403.3 6.62 6
  403.4 5.11 5
  403.5 3.11 3
  420.3 0.33 0
  420.4 2.34 2
  420.5 6.66 6
  420.6 12.92 12
  420.7 21.22 21
  420.8 33.03 32
  420.9 49.45 49
  421.0 68.64 68
  421.1 86.19 86
  421.2 97.72 97
  421.3 100.0 99
  421.4 90.23 90
  421.5 67.65 67
  421.6 37.66 37
  421.7 11.4 11
  421.8 0.0 0
//

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