ACCESSION: MSBNK-RIKEN_NPDepo-NGA05208
RECORD_TITLE: 17alpha-Strophadogenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0udi-0000900000-d66f36ad285e7b8a9dab
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  308.6 1.45 1
  308.7 2.85 2
  308.8 4.68 4
  308.9 6.19 6
  309.0 6.46 6
  309.1 5.36 5
  309.2 3.61 3
  309.3 1.98 1
  364.5 1.63 1
  364.6 2.68 2
  364.7 3.74 3
  364.8 4.62 4
  364.9 5.13 5
  365.0 5.19 5
  365.1 5.24 5
  365.2 5.79 5
  365.3 6.43 6
  365.4 6.01 6
  365.5 4.26 4
  365.6 2.24 2
  382.8 3.19 3
  382.9 4.56 4
  383.0 6.01 6
  383.1 6.28 6
  383.2 5.67 5
  383.3 5.54 5
  383.4 5.88 5
  383.5 5.12 5
  383.6 2.82 2
  400.3 0.45 0
  400.4 3.05 3
  400.5 11.74 11
  400.6 25.26 25
  400.7 41.33 41
  400.8 57.33 57
  400.9 71.02 70
  401.0 81.21 81
  401.1 88.98 88
  401.2 96.09 95
  401.3 99.99 99
  401.4 92.88 92
  401.5 69.81 69
  401.6 37.24 37
  401.7 9.55 9
  401.8 0.0 0
  418.3 0.49 0
  418.4 1.37 1
  418.5 3.66 3
  418.6 7.45 7
  418.7 12.48 12
  418.8 18.01 17
  418.9 22.85 22
  419.0 25.93 25
  419.1 27.03 27
  419.2 26.5 26
  419.3 23.98 23
  419.4 18.54 18
  419.5 10.94 10
  419.6 3.78 3
  464.2 0.66 0
  464.3 2.11 2
  464.4 4.48 4
  464.5 7.61 7
  464.6 11.31 11
  464.7 15.7 15
  464.8 21.07 21
  464.9 27.01 26
  465.0 31.8 31
  465.1 33.47 33
  465.2 31.97 31
  465.3 28.74 28
  465.4 24.14 24
  465.5 17.2 17
  465.6 8.67 8
  465.7 2.07 2
//