ACCESSION: MSBNK-RIKEN_NPDepo-NGA03167
RECORD_TITLE: Strophanthidinic acid; 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$NAME: Strophanthidinic acid
CH$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$SPLASH: splash10-00kr-0009000000-1a8a0a579215662b0bc1
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
  154.4 2.11 2
  154.5 3.54 3
  154.6 5.18 5
  154.7 7.02 7
  154.8 8.81 8
  154.9 10.32 10
  155.0 11.66 11
  155.1 12.82 12
  155.2 12.84 12
  155.3 10.49 10
  155.4 6.15 6
  155.5 1.99 1
  184.6 2.25 2
  184.7 3.37 3
  184.8 4.7 4
  184.9 6.4 6
  185.0 8.21 8
  185.1 9.33 9
  185.2 9.05 9
  185.3 7.44 7
  185.4 5.1 5
  185.5 2.74 2
  302.8 2.5 2
  302.9 3.55 3
  303.0 5.14 5
  303.1 6.81 6
  303.2 7.58 7
  303.3 6.84 6
  303.4 4.87 4
  303.5 2.67 2
  304.9 2.51 2
  305.0 3.63 3
  305.1 4.92 4
  305.2 5.64 5
  305.3 5.03 5
  305.4 3.19 3
  320.4 1.64 1
  320.5 3.06 3
  320.6 5.33 5
  320.7 9.64 9
  320.8 17.11 17
  320.9 27.15 27
  321.0 37.71 37
  321.1 46.64 46
  321.2 51.83 51
  321.3 50.69 50
  321.4 41.42 41
  321.5 25.92 25
  321.6 10.23 10
  321.7 0.99 0
  322.6 1.89 1
  322.7 3.9 3
  322.8 7.28 7
  322.9 10.97 10
  323.0 13.26 13
  323.1 13.56 13
  323.2 12.99 12
  323.3 12.38 12
  323.4 10.87 10
  323.5 7.48 7
  323.6 3.22 3
  338.3 1.49 1
  338.4 3.1 3
  338.5 5.91 5
  338.6 10.58 10
  338.7 18.51 18
  338.8 31.36 31
  338.9 49.29 49
  339.0 69.48 69
  339.1 87.41 87
  339.2 99.02 98
  339.3 100.0 99
  339.4 85.6 85
  339.5 56.48 56
  339.6 23.62 23
  339.7 1.58 1
  340.6 1.72 1
  340.7 2.92 2
  340.8 4.31 4
  340.9 5.41 5
  341.0 6.07 6
  341.1 6.85 6
  341.2 8.11 8
  341.3 8.8 8
  341.4 7.44 7
  341.5 4.27 4
  341.6 1.24 1
  348.5 1.88 1
  348.6 3.24 3
  348.7 6.22 6
  348.8 11.68 11
  348.9 19.34 19
  349.0 27.28 27
  349.1 32.96 32
  349.2 34.59 34
  349.3 31.33 31
  349.4 23.27 23
  349.5 12.64 12
  349.6 3.6 3
  356.4 1.29 1
  356.5 2.54 2
  356.6 3.73 3
  356.7 4.53 4
  356.8 5.41 5
  356.9 7.49 7
  357.0 11.45 11
  357.1 16.51 16
  357.2 20.64 20
  357.3 21.58 21
  357.4 18.23 18
  357.5 11.62 11
  357.6 4.75 4
  357.7 0.61 0
  366.3 1.43 1
  366.4 3.13 3
  366.5 5.45 5
  366.6 8.79 8
  366.7 14.61 14
  366.8 24.43 24
  366.9 37.94 37
  367.0 52.62 52
  367.1 65.15 65
  367.2 72.45 72
  367.3 71.5 71
  367.4 59.98 59
  367.5 39.55 39
  367.6 17.53 17
  367.7 2.45 2
  384.5 1.13 1
  384.6 2.37 2
  384.7 4.11 4
  384.8 6.54 6
  384.9 9.58 9
  385.0 12.62 12
  385.1 15.07 15
  385.2 16.58 16
  385.3 16.28 16
  385.4 13.03 13
  385.5 7.39 7
  385.6 2.09 2
//