ACCESSION: MSBNK-RIKEN_NPDepo-NGA05210
RECORD_TITLE: 17alpha-Strophadogenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0pb9-0029300000-1d57adb33fc994a159a0
PK$NUM_PEAK: 213
PK$PEAK: m/z int. rel.int.
  82.5 1.7 1
  82.6 3.25 3
  82.7 5.14 5
  82.8 6.04 6
  82.9 5.62 5
  83.0 4.97 4
  83.1 4.81 4
  83.2 4.42 4
  83.3 3.12 3
  120.6 1.04 1
  120.7 2.84 2
  120.8 5.23 5
  120.9 6.77 6
  121.0 6.67 6
  121.1 5.48 5
  121.2 4.11 4
  121.3 2.81 2
  138.4 1.17 1
  138.5 2.25 2
  138.6 3.97 3
  138.7 7.07 7
  138.8 11.06 11
  138.9 13.67 13
  139.0 12.67 12
  139.1 8.6 8
  139.2 4.22 4
  139.3 1.67 1
  224.7 1.64 1
  224.8 2.86 2
  224.9 4.04 4
  225.0 4.33 4
  225.1 3.46 3
  230.6 1.63 1
  230.7 3.59 3
  230.8 6.19 6
  230.9 7.61 7
  231.0 6.38 6
  231.1 3.36 3
  244.6 1.76 1
  244.7 3.89 3
  244.8 6.81 6
  244.9 9.15 9
  245.0 12.04 12
  245.1 16.37 16
  245.2 19.59 19
  245.3 17.36 17
  245.4 9.93 9
  245.5 2.67 2
  278.5 1.29 1
  278.6 2.83 2
  278.7 5.01 5
  278.8 6.75 6
  278.9 7.0 6
  279.0 5.67 5
  279.1 3.61 3
  280.6 1.07 1
  280.7 2.79 2
  280.8 4.74 4
  280.9 5.29 5
  281.0 3.97 3
  282.3 1.22 1
  282.4 2.23 2
  282.5 5.57 5
  282.6 11.54 11
  282.7 17.11 17
  282.8 19.13 19
  282.9 18.61 18
  283.0 18.94 18
  283.1 20.47 20
  283.2 20.08 20
  283.3 16.13 16
  283.4 10.15 10
  283.5 4.81 4
  283.6 1.46 1
  292.6 0.74 0
  292.7 2.0 1
  292.8 4.42 4
  292.9 6.63 6
  293.0 6.67 6
  293.1 4.35 4
  293.2 1.64 1
  300.7 1.94 1
  300.8 3.29 3
  300.9 5.06 5
  301.0 8.93 8
  301.1 14.31 14
  301.2 17.88 17
  301.3 16.24 16
  301.4 10.16 10
  301.5 3.88 3
  308.2 0.09 0
  308.3 0.81 0
  308.4 4.33 4
  308.5 16.73 16
  308.6 37.5 37
  308.7 56.5 56
  308.8 64.81 64
  308.9 66.03 65
  309.0 72.74 72
  309.1 88.54 88
  309.2 100.0 99
  309.3 91.45 91
  309.4 63.22 63
  309.5 30.49 30
  309.6 8.79 8
  309.7 0.79 0
  320.4 0.41 0
  320.5 1.46 1
  320.6 7.58 7
  320.7 17.05 17
  320.8 24.65 24
  320.9 26.83 26
  321.0 25.89 25
  321.1 25.15 25
  321.2 23.1 23
  321.3 16.74 16
  321.4 7.86 7
  321.5 1.66 1
  326.6 1.08 1
  326.7 2.84 2
  326.8 5.49 5
  326.9 8.48 8
  327.0 11.7 11
  327.1 14.57 14
  327.2 15.18 15
  327.3 11.98 11
  327.4 6.38 6
  327.5 1.75 1
  336.4 0.29 0
  336.5 1.66 1
  336.6 5.77 5
  336.7 11.48 11
  336.8 15.21 15
  336.9 14.68 14
  337.0 11.89 11
  337.1 10.16 10
  337.2 9.63 9
  337.3 8.03 8
  337.4 4.74 4
  337.5 1.61 1
  338.4 1.66 1
  338.5 3.1 3
  338.6 4.82 4
  338.7 7.0 6
  338.8 11.55 11
  338.9 19.3 19
  339.0 25.79 25
  339.1 25.23 25
  339.2 17.85 17
  339.3 9.94 9
  339.4 5.07 5
  339.5 2.24 2
  356.8 1.22 1
  356.9 2.5 2
  357.0 4.36 4
  357.1 6.22 6
  357.2 6.84 6
  357.3 5.47 5
  357.4 2.93 2
  364.2 1.26 1
  364.3 2.6 2
  364.4 4.84 4
  364.5 8.12 8
  364.6 12.87 12
  364.7 18.75 18
  364.8 24.75 24
  364.9 30.89 30
  365.0 37.23 37
  365.1 40.73 40
  365.2 36.68 36
  365.3 25.11 25
  365.4 12.07 12
  365.5 4.11 4
  372.6 1.22 1
  372.7 2.9 2
  372.8 4.96 4
  372.9 5.89 5
  373.0 4.95 4
  373.1 2.96 2
  382.4 0.46 0
  382.5 1.4 1
  382.6 4.3 4
  382.7 9.63 9
  382.8 15.97 15
  382.9 20.23 20
  383.0 19.45 19
  383.1 13.89 13
  383.2 7.21 7
  383.3 3.19 3
  400.2 0.43 0
  400.3 1.47 1
  400.4 5.79 5
  400.5 15.21 15
  400.6 28.17 28
  400.7 40.53 40
  400.8 49.91 49
  400.9 57.77 57
  401.0 65.7 65
  401.1 72.78 72
  401.2 77.18 77
  401.3 75.98 75
  401.4 64.5 64
  401.5 41.82 41
  401.6 16.53 16
  401.7 1.6 1
  418.7 0.63 0
  418.8 2.1 2
  418.9 5.03 5
  419.0 7.96 7
  419.1 8.94 8
  419.2 7.27 7
  419.3 4.16 4
  419.4 1.54 1
//