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MassBank Record: MSBNK-RIKEN_NPDepo-NGA05207

17alpha-Strophadogenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]-

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA05207
RECORD_TITLE: 17alpha-Strophadogenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]-
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 NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-0gb9-0000900000-07512649f7cecce5d1c9
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  400.3 0.1 0
  400.4 2.02 2
  400.5 9.39 9
  400.6 21.46 21
  400.7 35.18 35
  400.8 48.17 48
  400.9 60.04 59
  401.0 69.93 69
  401.1 76.16 76
  401.2 78.45 78
  401.3 76.62 76
  401.4 67.37 67
  401.5 47.91 47
  401.6 23.2 23
  401.7 4.1 4
  401.8 0.02 0
  418.3 0.48 0
  418.4 1.95 1
  418.5 4.66 4
  418.6 8.52 8
  418.7 12.86 12
  418.8 16.37 16
  418.9 18.27 18
  419.0 19.49 19
  419.1 21.46 21
  419.2 23.66 23
  419.3 23.41 23
  419.4 18.79 18
  419.5 11.1 11
  419.6 3.91 3
  419.7 0.4 0
  464.2 0.23 0
  464.3 0.99 0
  464.4 3.98 3
  464.5 12.58 12
  464.6 28.12 28
  464.7 46.78 46
  464.8 61.99 61
  464.9 71.79 71
  465.0 80.57 80
  465.1 91.39 91
  465.2 99.99 99
  465.3 98.57 98
  465.4 83.0 82
  465.5 56.14 56
  465.6 26.85 26
  465.7 5.84 5
  465.8 0.0 0
//

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