ACCESSION: MSBNK-RIKEN_NPDepo-NGA03166
RECORD_TITLE: Strophanthidinic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Cardanolides

CH$NAME: Strophanthidinic acid
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₃H₃₂O₇
CH$EXACT_MASS: 420.5073
CH$SMILES: C[C@]12CCC3C(CCC4(O)CC(O)CC[C@]34C(=O)O)C1(O)CCC2C1=CC(=O)OC1
CH$IUPAC: InChI=1S/C23H32O7/c1-20-6-3-16-17(23(20,29)9-5-15(20)13-10-18(25)30-12-13)4-7-21(28)11-14(24)2-8-22(16,21)19(26)27/h10,14-17,24,28-29H,2-9,11-12H2,1H3,(H,26,27)/t14?,15?,16?,17?,20-,21?,22-,23?/m1/s1
CH$LINK: CAS 508-64-5
CH$LINK: CHEMSPIDER 107751
CH$LINK: INCHIKEY XJIILRFVONGQOG-BNUXJICCSA-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$SPLASH: splash10-00kr-0009000000-a2cd3dd38921eeeb989b
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  154.8 3.44 3
  154.9 4.88 4
  155.0 6.34 6
  155.1 6.89 6
  155.2 6.12 6
  155.3 4.39 4
  155.4 2.41 2
  320.4 1.61 1
  320.5 3.41 3
  320.6 6.06 6
  320.7 9.4 9
  320.8 13.31 13
  320.9 17.8 17
  321.0 22.43 22
  321.1 26.61 26
  321.2 29.86 29
  321.3 30.66 30
  321.4 26.36 26
  321.5 16.77 16
  321.6 6.26 6
  321.7 0.63 0
  322.7 1.75 1
  322.8 3.44 3
  322.9 6.3 6
  323.0 9.72 9
  323.1 12.3 12
  323.2 12.84 12
  323.3 11.1 11
  323.4 7.78 7
  323.5 4.05 4
  338.3 0.46 0
  338.4 2.17 2
  338.5 5.45 5
  338.6 10.13 10
  338.7 17.34 17
  338.8 29.74 29
  338.9 48.83 48
  339.0 71.59 71
  339.1 90.87 90
  339.2 100.0 99
  339.3 95.95 95
  339.4 78.66 78
  339.5 51.38 51
  339.6 22.6 22
  339.7 2.92 2
  340.5 2.33 2
  340.6 3.38 3
  340.7 4.38 4
  340.8 6.14 6
  340.9 9.19 9
  341.0 12.61 12
  341.1 14.9 14
  341.2 15.82 15
  341.3 15.89 15
  341.4 14.42 14
  341.5 10.28 10
  341.6 4.61 4
  341.7 0.55 0
  348.4 1.36 1
  348.5 2.84 2
  348.6 4.84 4
  348.7 7.33 7
  348.8 10.24 10
  348.9 13.46 13
  349.0 17.07 17
  349.1 21.05 21
  349.2 24.34 24
  349.3 24.5 24
  349.4 19.76 19
  349.5 11.44 11
  349.6 3.55 3
  356.4 0.3 0
  356.5 1.69 1
  356.6 4.09 4
  356.7 7.34 7
  356.8 11.78 11
  356.9 17.88 17
  357.0 24.81 24
  357.1 30.4 30
  357.2 32.66 32
  357.3 30.63 30
  357.4 24.29 24
  357.5 15.16 15
  357.6 6.42 6
  357.7 1.26 1
  366.3 0.58 0
  366.4 2.52 2
  366.5 6.6 6
  366.6 13.15 13
  366.7 23.44 23
  366.8 38.94 38
  366.9 58.46 58
  367.0 76.67 76
  367.1 87.63 87
  367.2 89.33 89
  367.3 82.79 82
  367.4 68.05 67
  367.5 45.47 45
  367.6 20.68 20
  367.7 3.26 3
  384.3 1.09 1
  384.4 2.27 2
  384.5 4.18 4
  384.6 6.89 6
  384.7 10.96 10
  384.8 17.58 17
  384.9 27.41 27
  385.0 38.71 38
  385.1 47.48 47
  385.2 50.27 50
  385.3 46.1 46
  385.4 36.0 35
  385.5 22.42 22
  385.6 9.35 9
  385.7 0.9 0
  402.6 2.44 2
  402.7 3.84 3
  402.8 6.3 6
  402.9 10.03 10
  403.0 14.08 14
  403.1 16.98 16
  403.2 17.58 17
  403.3 15.3 15
  403.4 10.45 10
  403.5 4.79 4
  403.6 0.86 0
//