ACCESSION: MSBNK-RIKEN_NPDepo-NGA03366
RECORD_TITLE: 17alpha-Strophadogenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-00di-0304900000-a9e3de9b262025b151dd
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  144.8 3.16 3
  144.9 4.49 4
  145.0 5.73 5
  145.1 6.36 6
  145.2 6.11 6
  145.3 4.93 4
  145.4 3.07 3
  160.3 1.23 1
  160.4 2.86 2
  160.5 5.56 5
  160.6 9.57 9
  160.7 14.81 14
  160.8 20.92 20
  160.9 27.46 27
  161.0 33.66 33
  161.1 38.33 38
  161.2 40.33 40
  161.3 38.37 38
  161.4 31.11 31
  161.5 19.3 19
  161.6 7.26 7
  161.7 0.18 0
  198.8 1.36 1
  198.9 3.18 3
  199.0 4.73 4
  199.1 4.83 4
  199.2 3.47 3
  310.8 1.71 1
  310.9 3.75 3
  311.0 5.87 5
  311.1 6.78 6
  311.2 6.23 6
  311.3 5.14 5
  311.4 4.02 4
  311.5 2.65 2
  320.6 1.17 1
  320.7 2.46 2
  320.8 4.96 4
  320.9 8.25 8
  321.0 11.21 11
  321.1 13.09 13
  321.2 13.84 13
  321.3 13.12 13
  321.4 10.18 10
  321.5 5.54 5
  321.6 1.39 1
  338.5 2.04 2
  338.6 3.42 3
  338.7 5.33 5
  338.8 7.94 7
  338.9 11.58 11
  339.0 16.26 16
  339.1 20.84 20
  339.2 23.36 23
  339.3 22.38 22
  339.4 17.85 17
  339.5 11.06 11
  339.6 4.39 4
  348.7 1.77 1
  348.8 3.0 2
  348.9 4.45 4
  349.0 5.76 5
  349.1 6.41 6
  349.2 6.05 6
  349.3 4.65 4
  349.4 2.71 2
  356.6 2.18 2
  356.7 3.78 3
  356.8 6.1 6
  356.9 9.27 9
  357.0 12.92 12
  357.1 16.11 16
  357.2 17.45 17
  357.3 15.76 15
  357.4 11.14 11
  357.5 5.46 5
  357.6 1.16 1
  366.7 1.42 1
  366.8 3.3 3
  366.9 5.53 5
  367.0 7.07 7
  367.1 7.13 7
  367.2 5.73 5
  367.3 3.63 3
  402.5 1.56 1
  402.6 3.31 3
  402.7 6.16 6
  402.8 10.01 9
  402.9 14.87 14
  403.0 20.57 20
  403.1 25.78 25
  403.2 28.25 28
  403.3 26.36 26
  403.4 20.26 20
  403.5 11.95 11
  403.6 4.45 4
  403.7 0.42 0
  420.3 1.44 1
  420.4 3.3 3
  420.5 6.09 6
  420.6 10.03 10
  420.7 15.98 15
  420.8 25.96 25
  420.9 42.03 41
  421.0 63.18 63
  421.1 83.78 83
  421.2 97.23 97
  421.3 100.0 99
  421.4 90.37 90
  421.5 67.72 67
  421.6 37.09 37
  421.7 10.37 10
  421.8 0.0 0
//