ACCESSION: MSBNK-RIKEN_NPDepo-NGA05209
RECORD_TITLE: 17alpha-Strophadogenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0udi-0003900000-81ce57d8e05e4c4afb11
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  308.3 0.65 0
  308.4 2.02 2
  308.5 4.11 4
  308.6 6.25 6
  308.7 7.99 7
  308.8 9.39 9
  308.9 10.47 10
  309.0 10.9 10
  309.1 10.85 10
  309.2 11.03 11
  309.3 11.17 11
  309.4 9.69 9
  309.5 6.08 6
  309.6 1.93 1
  326.7 1.95 1
  326.8 3.06 3
  326.9 4.36 4
  327.0 5.78 5
  327.1 7.08 7
  327.2 7.44 7
  327.3 6.1 6
  327.4 3.45 3
  364.6 1.74 1
  364.7 3.47 3
  364.8 6.3 6
  364.9 9.69 9
  365.0 12.51 12
  365.1 13.57 13
  365.2 12.39 12
  365.3 9.45 9
  365.4 5.76 5
  365.5 2.48 2
  382.5 1.0 0
  382.6 3.3 3
  382.7 6.53 6
  382.8 9.16 9
  382.9 10.24 10
  383.0 10.52 10
  383.1 11.09 11
  383.2 11.51 11
  383.3 10.42 10
  383.4 7.48 7
  383.5 3.85 3
  383.6 1.04 1
  400.3 0.7 0
  400.4 2.98 2
  400.5 9.6 9
  400.6 20.03 20
  400.7 32.81 32
  400.8 47.62 47
  400.9 64.92 64
  401.0 82.63 82
  401.1 95.73 95
  401.2 100.0 99
  401.3 93.79 93
  401.4 76.69 76
  401.5 50.68 50
  401.6 23.09 23
  401.7 3.69 3
  418.4 1.67 1
  418.5 2.64 2
  418.6 4.4 4
  418.7 7.72 7
  418.8 11.99 11
  418.9 15.49 15
  419.0 17.16 17
  419.1 17.75 17
  419.2 18.16 18
  419.3 17.44 17
  419.4 13.8 13
  419.5 7.7 7
  419.6 2.13 2
  464.5 0.3 0
  464.6 1.43 1
  464.7 3.92 3
  464.8 6.55 6
  464.9 7.6 7
  465.0 6.75 6
  465.1 5.51 5
  465.2 4.97 4
  465.3 4.45 4
  465.4 3.0 2
//